åŒ–å¦è¯•å‰‚ç”?sh¨´)å•†òq›_°</h1> <p>å‘¨é” — Mon, 03 Nov 2014 07:35:00 GMT</p> <br>æœ‰æ²¡æœ‰ähå…Ïx³¨˜q™ä¸ªè¡Œä¸šçš„ç—›æ ¹å‘¢åQŸåˆ°æ—¶æ˜¯ä»€ä¹ˆï¼Œå¦‚ä½•è§£å†³ã€?img src ="http://www.aygfsteel.com/rain1102/aggbug/419451.html" width = "1" height = "1" /><br><br><div align="right"><a style="text-decoration:none;" href="http://www.aygfsteel.com/rain1102/" target="_blank">å‘¨é”</a> 2014-11-03 15:35 <a href="http://www.aygfsteel.com/rain1102/archive/2014/11/03/419451.html#Feedback" target="_blank" style="text-decoration:none;">å‘è¡¨è¯„è®º</a></div>]]> </article> <article> <h1>åŒ–åˆç‰©ç›¸ä¼¼æ€?æŒ‡çº¹åQˆF(tu¨¢n)ingerprintåQ?/title><link>http://www.aygfsteel.com/rain1102/archive/2011/06/30/353435.html</link><dc:creator>å‘¨é”</dc:creator><author>å‘¨é”</author><pubDate>Thu, 30 Jun 2011 06:13:00 GMT</pubDate><guid>http://www.aygfsteel.com/rain1102/archive/2011/06/30/353435.html</guid><wfw:comment>http://www.aygfsteel.com/rain1102/comments/353435.html</wfw:comment><comments>http://www.aygfsteel.com/rain1102/archive/2011/06/30/353435.html#Feedback</comments><slash:comments>0</slash:comments><wfw:commentRss>http://www.aygfsteel.com/rain1102/comments/commentRss/353435.html</wfw:commentRss><trackback:ping>http://www.aygfsteel.com/rain1102/services/trackbacks/353435.html</trackback:ping><description><![CDATA[<div>åŒ–åˆç‰©ç›¸ä¼¼æ€§ï¼Œæœ‰æ—¶å€™ä¹Ÿä¼?x¨¬)è¯´åˆ†åç›æ€¼¼æ€§ï¼Œæ˜¯æŒ‡ä¸¤ä¸ªåˆ†åæˆ–è€…åŒ–åˆç‰©åœ¨ç»“æž„ä¸Šçš„ç›¸ä¼¼ç¨‹åº¦ï¼Œè€Œç›¸ä¼¼åŒ–åˆç‰©ä¸€èˆ¬åœ¨åŒ–å¦ååº”ä¸Šçš„æ•ˆæžœ¾cÖM¼¼åQŒä»¥å?qi¨¢ng)åœ¨ç”Ÿç‰©‹zÀL€§ï¼ˆbiological activityåQ‰ä¸Šé¢ä¹Ÿä¼?x¨¬)æœ‰åŒæ ·çš„ä½œç”¨ã€?br /> åœ¨è®¡½Ž—åŒ–åˆç‰©ç›æ€¼¼æ€§çš„˜q‡ç¨‹ä¸ï¼Œä½¿ç”¨çš„æ˜¯åˆ†åæŒ‡çº¹åQˆmolecular fingerprintåQ‰æ¥˜q›è¡Œæ¯”è¾ƒã€‚æ¯”è¾ƒä¸¤ä¸ªåŒ–åˆç‰©åˆ†åæŒ‡çº¹æ—Óž¼Œæœ€å¸¸ç”¨çš„æ˜¯æ°å¡å¾ïL(f¨¥ng)³»æ•ŽÍ¼ˆTanimoto(or Jaccard) coefficient åQ?em>T</em>æ¥åº¦é‡å…¶ç›æ€¼¼½E‹åº¦ã€‚è‹¥ä¸¤ä¸ªåŒ–å¦¾l“æž„çš„æŒ‡¾U¹çš„<em>T</em>>0.85åQŒä¸€èˆ¬å°±è§†äØ“(f¨´)ç›æ€¼¼çš„ã€?br /> ä»¥ç›¸ä¼¼æ€§äØ“(f¨´)åŸºç¡€å¯ä»¥˜q›è¡Œè™šæ‹Ÿ½{›é€‰ï¼ˆvirtual screeningåQ‰ï¼Œæ˜¯ä¸€¿Uligand-basedçš„è™šæ‹Ÿç›é€‰ï¼Œä¸ÞZº†è¦åœ¨ä¸Šç™¾ä¸‡ä¸åŒ–åˆç‰©æ•°æ®åº“ä¸è¿›è¡Œé«˜æ•ˆçš„ç›æ€¼¼æ€§ç›é€‰ï¼Œé€šè¿‡ä½¿ç”¨æŒ‡çº¹æ¯”å¯¹æ•ˆçŽ‡æœ€ä¸ºé«˜æ•ˆã€?/div><img src ="http://www.aygfsteel.com/rain1102/aggbug/353435.html" width = "1" height = "1" /><br><br><div align=right><a style="text-decoration:none;" href="http://www.aygfsteel.com/rain1102/" target="_blank">å‘¨é”</a> 2011-06-30 14:13 <a href="http://www.aygfsteel.com/rain1102/archive/2011/06/30/353435.html#Feedback" target="_blank" style="text-decoration:none;">å‘è¡¨è¯„è®º</a></div>]]></description></item><item><title>å˜å‚¨BitSetåˆ°MySQLä¸?-ç›æ€¼¼åº¦æœç´?/title><link>http://www.aygfsteel.com/rain1102/archive/2011/06/29/353331.html</link><dc:creator>å‘¨é”</dc:creator><author>å‘¨é”</author><pubDate>Wed, 29 Jun 2011 02:20:00 GMT</pubDate><guid>http://www.aygfsteel.com/rain1102/archive/2011/06/29/353331.html</guid><wfw:comment>http://www.aygfsteel.com/rain1102/comments/353331.html</wfw:comment><comments>http://www.aygfsteel.com/rain1102/archive/2011/06/29/353331.html#Feedback</comments><slash:comments>0</slash:comments><wfw:commentRss>http://www.aygfsteel.com/rain1102/comments/commentRss/353331.html</wfw:commentRss><trackback:ping>http://www.aygfsteel.com/rain1102/services/trackbacks/353331.html</trackback:ping><description><![CDATA[åˆ†å¾l“æž„å¼ç›¸ä¼¼åº¦æœçƒ¦ä½¿ç”¨çš„æ˜¯fingerprint˜q›è¡Œæ¯”è¾ƒåQŒè€?div style="display: inline-block; "></div>fingerprintæ˜¯ä¸€ä¸ªäºŒ˜q›åˆ¶æ•°æ®åQŒCDKä¸ä‹Éç”¨BitSetæ¥å˜å‚¨è¯¥ä¿¡æ¯åQŒå¦‚æžœè¦æ¯æ¬¡æ¯”å¯¹éƒ½åŽ»ç”ŸæˆBitSetåQŒé‚£ä¹Ÿå¤ªè€—æ—¶é—´äº†åQŒæ‰€ä»¥æˆ‘ä»¬éœ€è¦å˜å‚?div style="display: inline-block; "></div>fingerprintä¿¡æ¯åˆ°æ•°æ®åº“ä¸ï¼Œæ¯”è¾ƒçš„æ—¶å€™ï¼Œç›´æŽ¥è¯Õd–åQŒè€ŒMySQLä¸æ”¯æŒå˜å‚¨BitSetæ•°æ®åQŒç½‘ç«™æ‰¾äº†ä¸€ä¸‹ï¼Œæœ‰ähæƒ›_ˆ°æŠ?div style="display: inline-block; "></div>BitSetè½¬æ¢æˆBlobä¿¡æ¯˜q›è¡Œå˜å‚¨åQŒç„¶åŽå–çš„æ—¶å€™å†è½¬æ¢å›žæ¥åQŒä¸æ„§æ˜¯ä¸ªå¥½çš„æ–¹æ³•ã€‚ä¸‹é¢æ¥çœ‹çœ‹ä»£ç å®žçŽ°åQ?br /><br /><div><div>/*</div><div> * Copyright (c) 2010-2020 Founder Ltd. All Rights Reserved.</div><div> *</div><div> * This software is the confidential and proprietary information of</div><div> * Founder. You shall not disclose such Confidential Information</div><div> * and shall use it only in accordance with the terms of the agreements</div><div> * you entered into with Founder.</div><div> *</div><div> */</div><div>package com.founder.mysql;</div><div></div><div>import java.sql.Blob;</div><div>import java.sql.Connection;</div><div>import java.sql.SQLException;</div><div>import java.util.BitSet;</div><div></div><div>public class MySQLUtil {</div><div></div><div><span style="white-space:pre"> </span>public static Blob bitsetToBlob(BitSet myBitSet, Connection con) throws SQLException {</div><div><span style="white-space:pre"> </span> byte[] byteArray = toByteArray(myBitSet);</div><div><span style="white-space:pre"> </span> Blob blob = con.createBlob();</div><div><span style="white-space:pre"> </span> blob.setBytes(1, byteArray);</div><div><span style="white-space:pre"> </span> return blob;</div><div><span style="white-space:pre"> </span>}</div><div></div><div><span style="white-space:pre"> </span>private static byte[] toByteArray(BitSet bits) {</div><div><span style="white-space:pre"> </span> byte[] bytes = new byte[bits.length()/8+1];</div><div><span style="white-space:pre"> </span> for (int i=0; i<bits.length(); i++) {</div><div><span style="white-space:pre"> </span> if (bits.get(i)) {</div><div><span style="white-space:pre"> </span> bytes[bytes.length-i/8-1] |= 1<<(i%8);</div><div><span style="white-space:pre"> </span> }</div><div><span style="white-space:pre"> </span> }</div><div><span style="white-space:pre"> </span> return bytes;</div><div><span style="white-space:pre"> </span>}</div><div><span style="white-space:pre"> </span></div><div><span style="white-space:pre"> </span>public static BitSet blobToBitSet(Blob blob) throws SQLException {</div><div><span style="white-space:pre"> </span> byte[] bytes = blob.getBytes(1, (int)blob.length());</div><div><span style="white-space:pre"> </span> BitSet bitSet = fromByteArray(bytes);</div><div></div><div><span style="white-space:pre"> </span> return bitSet;</div><div><span style="white-space:pre"> </span>}</div><div></div><div><span style="white-space:pre"> </span>private static BitSet fromByteArray(byte[] bytes) {</div><div><span style="white-space:pre"> </span> BitSet bits = new BitSet(1024); </div><div><span style="white-space:pre"> </span> for (int i=0; i<bytes.length*8; i++) {</div><div><span style="white-space:pre"> </span> if ((bytes[bytes.length-i/8-1]&(1<<(i%8))) > 0) {</div><div><span style="white-space:pre"> </span> bits.set(i);</div><div><span style="white-space:pre"> </span> }</div><div><span style="white-space:pre"> </span> }</div><div><span style="white-space:pre"> </span> return bits;</div><div><span style="white-space:pre"> </span>}</div><div>}</div></div><div><br />é€šè¿‡ä»¥ä¸Šä»£ç åQŒæˆ‘ä»¬å°±å¯ä»¥æŠŠfingerprintçš„å€ÆD®¡½Ž—å‡ºæ¥ï¼Œç„¶åŽå˜å‚¨åˆ°MySQLæ•°æ®åº“ä¸äº†ã€?br />˜q›è¡Œç›æ€¼¼åº¦æœç´¢çš„æ—¶å€™ï¼Œå€¼éœ€è¦å–å‡ºå·²¾lå˜å‚¨çš„å€ÆD¿›è¡Œæ¯”å¯¹å°±å¯ä»¥äº†ã€?br /><div>float coefficient = Tanimoto.calculate(query, MySQLUtil.blobToBitSet(results.getBlob("bits")));<br />½W”è€…æµ‹è¯•äº†187586æ¡ç»“æž„æ•°æ®ï¼Œå¤§æ¦‚éœ€è¦?2¿U’å·¦å»I¼ŒåŸºæœ¬æ»¡èƒöä¸€èˆ¬éœ€æ±‚ã€?/div></div><img src ="http://www.aygfsteel.com/rain1102/aggbug/353331.html" width = "1" height = "1" /><br><br><div align=right><a style="text-decoration:none;" href="http://www.aygfsteel.com/rain1102/" target="_blank">å‘¨é”</a> 2011-06-29 10:20 <a href="http://www.aygfsteel.com/rain1102/archive/2011/06/29/353331.html#Feedback" target="_blank" style="text-decoration:none;">å‘è¡¨è¯„è®º</a></div>]]></description></item><item><title>Improved SMILES Substructure Searching-æé«˜åç»“æž„æœç´¢é€Ÿåº¦</h1> <p>å‘¨é” — Mon, 27 Jun 2011 13:50:00 GMT</p> daylightä¸Šé¢æœ‰ä¸€½‹‡æ–‡ç« ï¼Œè®²è§£å¦‚ä½•æé«˜åç»“æž„æœç´¢é€Ÿåº¦åQ?a >http://www.daylight.com/meetings/emug00/Sayle/substruct.html<br>å…¶å¤§æ¦‚æ„æ€å°±æ˜¯å…ˆé€šè¿‡Fingerprint˜q›è¡Œ½{›é€‰ï¼Œ˜q™æ ·å¯ä»¥å¿«é€Ÿçš„½{›é€‰æŽ‰ä¸€éƒ¨åˆ†æ•°æ®åQŒå¯¹äºŽå¤æ‚ç»“æž„æ›´æœ‰æ•ˆåQ›å¦å¤–å°±æ˜¯æ ¹æ®åŽŸåä¸ªæ•°æˆ–è€…ç‰¹ŒDŠåŽŸåä¸ªæ•°è¿›è¡Œæ¯”è¾ƒï¼Œå¦‚æžœæŸ¥è¯¢¾l“æž„åŒ…å«ä¸‰ä¸ª“N”åŽŸååQŒé‚£ä¹ˆæ‰€è¦æŸ¥è¯¢å‡ºçš„ç»“æž„æ‰€å«æœ‰“N”çš„ä¸ªæ•°å¿…™åÕd¤§äºŽç‰äº?åQŒè¿™æ ·å¯¹äºŽåŒ…å«ä¸€äº›ç‰¹ŒDŠå…ƒç´ çš„æ•ˆæžœæ˜¯ç‰¹åˆ«çš„å¥½ï¼›˜q˜æœ‰ž®±æ˜¯æ ÒŽ(gu¨©)®åˆ†åçš„ä¸€äº›æ€§è´¨˜q›è¡Œ½{›é€‰è¿‡æ»¤ï¼Œæ¯”å¦‚èŠ³é¦™æ€§ç‰åQ›æœ€åŽå†˜q›è¡ŒåŒšw…åQŒè¿™æ ·ä¸€æ¥å¯¹äºŽå¤æ‚ç»“æž„ä»¥å?qi¨¢ng)å«ç‰Ò?gu¨©)®Šå…ƒç´ çš„æŸ¥è¯¢é€Ÿåº¦ä¼?x¨¬)æé«˜å¾ˆå¤šã€?br /> æœ€åŽæ–‡ç« ä¸˜q˜ç»™å‡ºæµ‹è¯•æ•°æ®ï¼Œä»Žä¸å¯ä»¥çœ‹å‡ºåQŒé€Ÿåº¦ä¸€èˆ¬æé«˜äº†ä¸‰å€å·¦å»I¼š(x¨¬)<br> <span style="widows: 2; text-transform: none; text-indent: 0px; border-collapse: separate; font: medium Simsun; white-space: normal; orphans: 2; letter-spacing: normal; color: rgb(0,0,0); word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px" class="Apple-style-span"><span id="wmqeeuq" class="Apple-style-span"> <table border="2" cellspacing="1" cellpadding="1" align="center"> <tbody> <tr> <td>Name</td> <td>SMILES</td> <td>Correct</td> <td>FP</td> <td>Triage</td> <td>Before</td> <td>After</td> <td>Latest</td></tr> <tr> <td>Propane</td> <td>CCC</td> <td>65337</td> <td>66352</td> <td>42411</td> <td>42.59</td> <td>17.99</td> <td>14.34</td></tr> <tr> <td>Selenium</td> <td>[Se]</td> <td>246</td> <td>995</td> <td>225</td> <td>0.80</td> <td>0.83</td> <td>0.52</td></tr> <tr> <td>Benzene</td> <td>c1ccccc1</td> <td>79426</td> <td>79486</td> <td>50893</td> <td>72.69</td> <td>27.56</td> <td>20.29</td></tr> <tr> <td>Methane</td> <td>C</td> <td>118519</td> <td>118524</td> <td>118511</td> <td>61.29</td> <td>5.47</td> <td>4.25</td></tr> <tr> <td>Amido</td> <td>NC=O</td> <td>25695</td> <td>26975</td> <td>14702</td> <td>18.89</td> <td>9.84</td> <td>8.16</td></tr> <tr> <td>Methylbenzene</td> <td>Cc1ccccc1</td> <td>54529</td> <td>56869</td> <td>20490</td> <td>54.76</td> <td>35.58</td> <td>25.90</td></tr> <tr> <td>Carboxy</td> <td>OC=O</td> <td>33009</td> <td>34369</td> <td>17809</td> <td>23.86</td> <td>12.48</td> <td>10.24</td></tr> <tr> <td>Chlorine</td> <td>Cl</td> <td>19424</td> <td>23318</td> <td>19424</td> <td>11.23</td> <td>1.38</td> <td>1.12</td></tr> <tr> <td>Cyclopropane</td> <td>C1CC1</td> <td>863</td> <td>4358</td> <td>484</td> <td>8.24</td> <td>7.78</td> <td>5.02</td></tr> <tr> <td>Biphenyl</td> <td>c1ccccc1c2ccccc2</td> <td>2967</td> <td>5142</td> <td>146</td> <td>21.94</td> <td>21.65</td> <td>11.44</td></tr> <tr></tr> <tr></tr> <tr></tr> <tr> <td>Dopamine</td> <td>NCCc1ccc(O)c(O)c1</td> <td>829</td> <td>913</td> <td>23</td> <td>1.85</td> <td>2.09</td> <td>1.47</td></tr> <tr> <td>Sulfisoxazole</td> <td></td> <td>7</td> <td>8</td> <td>3</td> <td>0.50</td> <td>0.88</td> <td>0.51</td></tr> <tr> <td>BetaCarotene</td> <td></td> <td>2</td> <td>16</td> <td>1</td> <td>0.48</td> <td>0.68</td> <td>0.58</td></tr> <tr> <td>Nitrofurantoin</td> <td></td> <td>0</td> <td>0</td> <td>0</td> <td>0.42</td> <td>0.58</td> <td>0.52</td></tr></tbody></table></span></span><br><br><br><div align="right"><a style="text-decoration:none;" href="http://www.aygfsteel.com/rain1102/" target="_blank">å‘¨é”</a> 2011-06-27 21:50 <a href="http://www.aygfsteel.com/rain1102/archive/2011/06/27/353100.html#Feedback" target="_blank" style="text-decoration:none;">å‘è¡¨è¯„è®º</a></div>]]> </article> <article> <h1>TwirlyMol is a 3D structure viewer</h1> <p>å‘¨é” — Sat, 21 May 2011 10:44:00 GMT</p> <u><font color="#0000ff">http://www.redbrick.dcu.ie/~noel/blog/molecproc/twirlymol.html</font></u><br><br><span style="widows: 2; text-transform: none; text-indent: 0px; border-collapse: separate; font: 13px Arial; white-space: normal; orphans: 2; letter-spacing: normal; color: rgb(0,0,0); word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px" class="Apple-style-span"> <h2 style="padding-left: 20px">A minimal molecular viewer</h2> <p style="line-height: 1.3em; padding-left: 20px">Click and drag to rotate (left mouse button), zoom/twist (right button) or translate (middle button). The scroll wheel can also be used to zoom.</p> <p style="line-height: 1.3em; padding-left: 20px">Developed by<span id="wmqeeuq" class="Apple-converted-space"> </span><a style="color: rgb(56,92,133)"><u>Noel O'Boyle</u></a><span id="wmqeeuq" class="Apple-converted-space"> </span>(Github repository<span id="wmqeeuq" class="Apple-converted-space"> </span><a style="color: rgb(56,92,133)"><u>here</u></a>). To include a twirlymol in your own web page or blog post, please see this<span id="wmqeeuq" class="Apple-converted-space"> </span><a style="color: rgb(56,92,133)"><u>blog post</u></a><span id="wmqeeuq" class="Apple-converted-space"> </span>or the HTML and Javascript source of this webpage.</p></span><br><br><div align="right"><a style="text-decoration:none;" href="http://www.aygfsteel.com/rain1102/" target="_blank">å‘¨é”</a> 2011-05-21 18:44 <a href="http://www.aygfsteel.com/rain1102/archive/2011/05/21/350744.html#Feedback" target="_blank" style="text-decoration:none;">å‘è¡¨è¯„è®º</a></div>]]> </article> <article> <h1>chemtoolkitsä¸Šçº¿å•?/title><link>http://www.aygfsteel.com/rain1102/archive/2011/05/07/349748.html</link><dc:creator>å‘¨é”</dc:creator><author>å‘¨é”</author><pubDate>Sat, 07 May 2011 11:02:00 GMT</pubDate><guid>http://www.aygfsteel.com/rain1102/archive/2011/05/07/349748.html</guid><wfw:comment>http://www.aygfsteel.com/rain1102/comments/349748.html</wfw:comment><comments>http://www.aygfsteel.com/rain1102/archive/2011/05/07/349748.html#Feedback</comments><slash:comments>1</slash:comments><wfw:commentRss>http://www.aygfsteel.com/rain1102/comments/commentRss/349748.html</wfw:commentRss><trackback:ping>http://www.aygfsteel.com/rain1102/services/trackbacks/349748.html</trackback:ping><description><![CDATA[chemtoolkitsä¸Šçº¿å•?br /> http://www.chemtoolkits.com<img src ="http://www.aygfsteel.com/rain1102/aggbug/349748.html" width = "1" height = "1" /><br><br><div align=right><a style="text-decoration:none;" href="http://www.aygfsteel.com/rain1102/" target="_blank">å‘¨é”</a> 2011-05-07 19:02 <a href="http://www.aygfsteel.com/rain1102/archive/2011/05/07/349748.html#Feedback" target="_blank" style="text-decoration:none;">å‘è¡¨è¯„è®º</a></div>]]></description></item><item><title>Frowns-ChemoInformatics System</h1> <p>å‘¨é” — Wed, 04 May 2011 13:46:00 GMT</p>  Frowns is a chemoinformatics toolkit geared toward rapid development of chemistry related algorithms. It is written in almost 100% Python with a small portion written in C++.<br> <br> Frowns is loosely based on the PyDaylight API that Andrew Dalke wrote to wrap the daylight C API. In some cases programs written using PyDaylight will also work under Frowns with a few minor changes. A good overview of PyDaylight is available at <a>here.</a><br> <br> A good place to look at what Smarts and Smiles are is at the daylight web site located at <a>http://www.daylight.com/</a><br> <br> <div align="center">Frowns Features<br> </div> <ul> <li>Smiles parser</li> <li>Smarts substructure searching</li> <li>SD file parser with SD field manipulations</li> <li>Depiction for SD files with coordinates</li> <li>Molecule Fingerprint generation</li> <li>Several forms of Ring Detection available</li> <li>Simple aromaticity perception</li> <li>Everything's a graph (i.e. can form canonical strings from incomplete pieces of a molecule)<br> </li> <li>Full source code</li> <li>Really bad depiction of arbitray molecules! (requires AT&T's GraphViz)</li> </ul> <br> <br> <br><br><br><div align="right"><a style="text-decoration:none;" href="http://www.aygfsteel.com/rain1102/" target="_blank">å‘¨é”</a> 2011-05-04 21:46 <a href="http://www.aygfsteel.com/rain1102/archive/2011/05/04/349531.html#Feedback" target="_blank" style="text-decoration:none;">å‘è¡¨è¯„è®º</a></div>]]> </article> <article> <h1>è®¡ç®—åŒ–å¦ç›¸å…³çš„å…è´¹çš„åœ¨çº¿æ•°æ®åº“ã€åˆ†åç»“æž„åº“å?qi¨¢ng)å·¥å…—÷€è{è½½ã€?/title><link>http://www.aygfsteel.com/rain1102/archive/2011/04/28/349235.html</link><dc:creator>å‘¨é”</dc:creator><author>å‘¨é”</author><pubDate>Thu, 28 Apr 2011 12:44:00 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style="text-decoration:none;">å‘è¡¨è¯„è®º</a></div>]]></strong></strong></strong> </article> <article> <h1>OSRAè®©å›¾ç‰‡ä¸Šçš„ç»“æž„å¼‹z»è“væ?/title><link>http://www.aygfsteel.com/rain1102/archive/2011/04/22/348820.html</link><dc:creator>å‘¨é”</dc:creator><author>å‘¨é”</author><pubDate>Fri, 22 Apr 2011 09:49:00 GMT</pubDate><guid>http://www.aygfsteel.com/rain1102/archive/2011/04/22/348820.html</guid><wfw:comment>http://www.aygfsteel.com/rain1102/comments/348820.html</wfw:comment><comments>http://www.aygfsteel.com/rain1102/archive/2011/04/22/348820.html#Feedback</comments><slash:comments>0</slash:comments><wfw:commentRss>http://www.aygfsteel.com/rain1102/comments/commentRss/348820.html</wfw:commentRss><trackback:ping>http://www.aygfsteel.com/rain1102/services/trackbacks/348820.html</trackback:ping><description><![CDATA[<h1 id="pageTitle"><em>OSRA: </em>Optical Structure Recognition Application</h1> åœ°å€åQšhttp://cactus.nci.nih.gov/osra/<br /> OSRAæ˜¯ä¸€ä¸ªå¾ˆå®žç”¨çš„å·¥å…øP¼Œå¯ä»¥æŠŠå›¾ç‰‡ä¸Šçš„ç»“æž„è{æ¢äØ“(f¨´)InChIåQŒInChI-keyåQŒSMILESåQŒSDFæ•°æ®ã€‚ç›®å‰ä¸€äº›å•†ä¸šçš„¾~–è¾‘åŒ–å¦¾l“æž„å¼èÊYä»¶å·²¾læŠŠè¯¥åŠŸèƒ½å¼•å…¥åˆ°äº†å„å®¶çš„äº§å“ä¸äº†åQŒChemAxonçš„Marvin Sketchž®±æ˜¯å…¶ä¸ä¸€ä¸ªï¼Œç”¨æˆ·å¯ä»¥ç›´æŽ¥æ‹¯‚´å›„¡‰‡æˆ–è€…é€šè¿‡æ‰“å¼€æ–‡äšgæ–¹å¼æŠŠå›¾ç‰‡ä¸Šçš„ç»“æž„å¼å±•çŽ°åœ¨ç¼–è¾‘å·¥å…·ä¸ã€?br /> <br /> å¦å¤–NCIæä¾›äº†ä¸€ä¸ªdemoåQŒåœ°å€<a ><font color="#000000">åQ?/font>http://cactus.nci.nih.gov/cgi-bin/osra/index.cgi</a><br /> å¯ä»¥ç›´æŽ¥ä¸Šä¼ å›„¡‰‡åQŒç„¶åŽä¼š(x¨¬)æŠŠå›¾ç‰‡ä¸åŒ…å«çš„åŒ–å¦ç»“æž„å¼˜q”å›ž¾l™ä½ ã€‚éžå¸¸å¼ºå¤?<br /> <br /> å¦å¤–ä¸€ä¸ªå¥½æ¶ˆæ¯åQŒä»Ž1.3.8å¼€å§‹ï¼Œjavaå¯ä»¥é€šè¿‡JNIåŽ»è°ƒç”¨OSRA½E‹åºäº†ï¼Œ˜q™æ ·æˆ‘ä»¬å¯ä»¥é€šè¿‡˜q™ä¸ªåšå¾ˆå¤šæœ‰æ„æ€çš„äº‹æƒ…åQŒæ¯”å¦‚ç‚¹å‡ÖM¸€ä¸ªå›¾ç‰‡ï¼Œç›´æŽ¥åŽÈ»“æž„å¼æœçƒ¦æˆ–è€…è®¡½Ž—ç›¸å…³ç†åŒ–æ€§è´¨½{‰ç‰åQ?img src ="http://www.aygfsteel.com/rain1102/aggbug/348820.html" width = "1" height = "1" /><br><br><div align=right><a style="text-decoration:none;" href="http://www.aygfsteel.com/rain1102/" target="_blank">å‘¨é”</a> 2011-04-22 17:49 <a href="http://www.aygfsteel.com/rain1102/archive/2011/04/22/348820.html#Feedback" target="_blank" style="text-decoration:none;">å‘è¡¨è¯„è®º</a></div>]]></description></item><item><title>é€šè¿‡ä½¿ç”¨Opsin˜q›è¡ŒIUPACåç§°åˆ°ç»“æž„è{æ?/title><link>http://www.aygfsteel.com/rain1102/archive/2011/04/19/348596.html</link><dc:creator>å‘¨é”</dc:creator><author>å‘¨é”</author><pubDate>Tue, 19 Apr 2011 13:52:00 GMT</pubDate><guid>http://www.aygfsteel.com/rain1102/archive/2011/04/19/348596.html</guid><wfw:comment>http://www.aygfsteel.com/rain1102/comments/348596.html</wfw:comment><comments>http://www.aygfsteel.com/rain1102/archive/2011/04/19/348596.html#Feedback</comments><slash:comments>0</slash:comments><wfw:commentRss>http://www.aygfsteel.com/rain1102/comments/commentRss/348596.html</wfw:commentRss><trackback:ping>http://www.aygfsteel.com/rain1102/services/trackbacks/348596.html</trackback:ping><description><![CDATA[OPSIN - Open Parser for Systematic IUPAC Nomenclature (OPSIN) OPSIN takes an IUPAC chemical name and outputs a structure either as as CML (Chemical Markup Language), SMILES, or InChI. OPSIN's primary focus is organic chemical nomenclatureåQŒæœ¬æ¥Opsinæ˜¯OSCARä¸çš„ä¸€ä¸ªå°æ¨¡å—ã€?br /> ä¸‹è²åœ°å€åQ?http://bitbucket.org/dan2097/opsin/<br /> ä¸‹é¢æˆ‘ä»¬ç›´æŽ¥çœ‹ä»£ç å§åQŒå¾ˆ½Ž€å•ï¼<br /> <p>package com.founder.opsin;</p> <p>import nu.xom.Element;<br /> import uk.ac.cam.ch.wwmm.opsin.NameToInchi;<br /> import uk.ac.cam.ch.wwmm.opsin.NameToStructure;<br /> import uk.ac.cam.ch.wwmm.opsin.NameToStructureConfig;<br /> import uk.ac.cam.ch.wwmm.opsin.NameToStructureException;<br /> import uk.ac.cam.ch.wwmm.opsin.OpsinResult;</p> <p>public class OpsinTest {</p> <p> /**<br /> * @param args<br /> * @author Zhou Rui<br /> * @throws NameToStructureException <br /> */<br /> public static void main(String[] args) throws NameToStructureException {<br /> <span style="color: #008000"> NameToStructure n2s = NameToStructure.getInstance();<br /> <br /> NameToStructureConfig n2sconfig = new NameToStructureConfig();<br /> <br /> OpsinResult result = n2s.parseChemicalName("acetonitrile", n2sconfig);<br /> <br /> System.out.println(result.getStatus());<br /> <br /> String smiles = result.getSmiles();<br /> String inchi = NameToInchi.convertResultToInChI(result);<br /> System.out.println(smiles);<br /> System.out.println(inchi);<br /> </span> }</p> <p>}<br /> <br /> è¾“å‡º¾l“æžœå¦‚ä¸‹åQ?br /> SUCCESS<br /> C(C)#N<br /> InChI=1/C2H3N/c1-2-3/h1H3</p><img src ="http://www.aygfsteel.com/rain1102/aggbug/348596.html" width = "1" height = "1" /><br><br><div align=right><a style="text-decoration:none;" href="http://www.aygfsteel.com/rain1102/" target="_blank">å‘¨é”</a> 2011-04-19 21:52 <a href="http://www.aygfsteel.com/rain1102/archive/2011/04/19/348596.html#Feedback" target="_blank" style="text-decoration:none;">å‘è¡¨è¯„è®º</a></div>]]></description></item><item><title>chemtoolkitsä¸åˆ†åæ˜q°ç¬¦è®¡ç®—åQˆmolecular descriptor calculatoråQ‰å®Œæˆ?/title><link>http://www.aygfsteel.com/rain1102/archive/2011/04/12/348175.html</link><dc:creator>å‘¨é”</dc:creator><author>å‘¨é”</author><pubDate>Tue, 12 Apr 2011 14:54:00 GMT</pubDate><guid>http://www.aygfsteel.com/rain1102/archive/2011/04/12/348175.html</guid><wfw:comment>http://www.aygfsteel.com/rain1102/comments/348175.html</wfw:comment><comments>http://www.aygfsteel.com/rain1102/archive/2011/04/12/348175.html#Feedback</comments><slash:comments>0</slash:comments><wfw:commentRss>http://www.aygfsteel.com/rain1102/comments/commentRss/348175.html</wfw:commentRss><trackback:ping>http://www.aygfsteel.com/rain1102/services/trackbacks/348175.html</trackback:ping><description><![CDATA[ æ‘˜è¦: å‚ç…§Rajarshi Guhaçš„CDKDescUIä»£ç åQŒå·²¾læŠŠCDKçš„åˆ†åæ˜q°ç¬¦è®¡ç®—åQˆmolecular descriptor calculatoråQ‰é›†æˆåˆ°chemtoolkitsä¸äº†åQŒå…¶ä¸åŒ…å?4ä¸ªæ˜q°ç¬¦ã€?nbsp; <a href='http://www.aygfsteel.com/rain1102/archive/2011/04/12/348175.html'>é˜…è¯»å…¨æ–‡</a><img src ="http://www.aygfsteel.com/rain1102/aggbug/348175.html" width = "1" height = "1" /><br><br><div align=right><a style="text-decoration:none;" href="http://www.aygfsteel.com/rain1102/" target="_blank">å‘¨é”</a> 2011-04-12 22:54 <a href="http://www.aygfsteel.com/rain1102/archive/2011/04/12/348175.html#Feedback" target="_blank" style="text-decoration:none;">å‘è¡¨è¯„è®º</a></div>]]></description></item><item><title>ä½¿ç”¨rcdk˜q›è¡ŒåŒ–åˆç‰©ç»“æž„èš¾cÕd¤„ç?/title><link>http://www.aygfsteel.com/rain1102/archive/2011/04/11/348097.html</link><dc:creator>å‘¨é”</dc:creator><author>å‘¨é”</author><pubDate>Mon, 11 Apr 2011 13:41:00 GMT</pubDate><guid>http://www.aygfsteel.com/rain1102/archive/2011/04/11/348097.html</guid><wfw:comment>http://www.aygfsteel.com/rain1102/comments/348097.html</wfw:comment><comments>http://www.aygfsteel.com/rain1102/archive/2011/04/11/348097.html#Feedback</comments><slash:comments>0</slash:comments><wfw:commentRss>http://www.aygfsteel.com/rain1102/comments/commentRss/348097.html</wfw:commentRss><trackback:ping>http://www.aygfsteel.com/rain1102/services/trackbacks/348097.html</trackback:ping><description><![CDATA[ æ‘˜è¦: rcdk, æ˜¯åœ¨Rä¸‹é¢é›†æˆäº†CDKå·¥å…·åŒ…ï¼Œä»¥æ¤æ¥é€šè¿‡CDKç”Ÿæˆçš„åŒ–å¦æ€§è´¨æ•°æ®˜q›è¡Œæ›´æ·±å±‚æ¬¡çš„ç»Ÿè®¡åˆ†æžï¼Œä¸‹é¢æ¥çœ‹çœ‹åœ¨rcdkä¸å¦‚ä½•è¿›è¡Œå¤šä¸ªåŒ–åˆç‰©¾l“æž„çš„èš¾c…R€?nbsp; <a href='http://www.aygfsteel.com/rain1102/archive/2011/04/11/348097.html'>é˜…è¯»å…¨æ–‡</a><img src ="http://www.aygfsteel.com/rain1102/aggbug/348097.html" width = "1" height = "1" /><br><br><div align=right><a style="text-decoration:none;" href="http://www.aygfsteel.com/rain1102/" target="_blank">å‘¨é”</a> 2011-04-11 21:41 <a href="http://www.aygfsteel.com/rain1102/archive/2011/04/11/348097.html#Feedback" target="_blank" style="text-decoration:none;">å‘è¡¨è¯„è®º</a></div>]]></description></item><item><title>ADMETè½¯äšgâ€”â€”Pallas</h1> <p>å‘¨é” — Sat, 09 Apr 2011 14:09:00 GMT</p>  <br> æ£å¦‚åœ¨å®ƒè‡ªå·±çš„ç½‘ç«™ä¸Šæ¯”å–»çš„é‚£æ øP¼ŒPallasž®±åƒæ˜¯æ?zh¨¨n)¬å´–å³å£ä¸Šçš„è£‚¾~ï¼Œå¾ˆçª„åQŒï¼ˆæŒ‡å®ƒçš„åº”ç”¨é¢†åŸŸåÆˆä¸å¹¿æ³›ï¼‰åQŒä½†å¯¹äºŽæƒ›_ˆ°è¾‘Ö±±™å¶çš„äººæ¥è¯ß_(d¨¢)¼ŒåQˆæŒ‡æœ€¾lˆæˆåŠŸè®¾è®¡è¯ç‰©çš„äººï¼‰åQŒå´æ˜¯å¿…ä¸å¯ž®‘çš„ã€?br /> <br> Pallasä¸»è¦æ˜¯ç”¨äºŽADMETçš„é¢„‹¹‹ã€‚å…¶åŒ…å«çš„å„ä¸ªæ¨¡å—ç›¸å¯¹ç‹¬ç«‹åˆå¯†åˆ‡è”ç³»ã€?br /> <br> åŒ…æ‹¬å½±å“ADMEæ€§è´¨çš„åŸº¼‹€å¸¸æ•°çš„é¢„‹¹‹ï¼š(x¨¬)pKalcã€PrologPã€PrologDã€Rule of 5ã€TPSAåQ›ä»£è°¢é¢„‹¹‹ï¼š(x¨¬)MetabolExpertã€MEXAlertã€RetroMEXåQ›æ¯’æ€§é¢„‹¹‹ï¼š(x¨¬)HazardExpertã€ToxAlertã€Cytoxicityã€?img src ="http://www.aygfsteel.com/rain1102/aggbug/347986.html" width = "1" height = "1" /><br><br><div align="right"><a style="text-decoration:none;" href="http://www.aygfsteel.com/rain1102/" target="_blank">å‘¨é”</a> 2011-04-09 22:09 <a href="http://www.aygfsteel.com/rain1102/archive/2011/04/09/347986.html#Feedback" target="_blank" style="text-decoration:none;">å‘è¡¨è¯„è®º</a></div>]]> </article> <article> <h1>chemtoolkits(CTK)éƒ¨åˆ†åŠŸèƒ½å’Œç•Œé?/title><link>http://www.aygfsteel.com/rain1102/archive/2011/04/09/347957.html</link><dc:creator>å‘¨é”</dc:creator><author>å‘¨é”</author><pubDate>Sat, 09 Apr 2011 09:16:00 GMT</pubDate><guid>http://www.aygfsteel.com/rain1102/archive/2011/04/09/347957.html</guid><wfw:comment>http://www.aygfsteel.com/rain1102/comments/347957.html</wfw:comment><comments>http://www.aygfsteel.com/rain1102/archive/2011/04/09/347957.html#Feedback</comments><slash:comments>0</slash:comments><wfw:commentRss>http://www.aygfsteel.com/rain1102/comments/commentRss/347957.html</wfw:commentRss><trackback:ping>http://www.aygfsteel.com/rain1102/services/trackbacks/347957.html</trackback:ping><description><![CDATA[ æ‘˜è¦: Chemtoolkits(CTK)éƒ¨åˆ†åŠŸèƒ½å’Œç•Œé¢å·²¾lå®Œæˆï¼Œç›®å‰¾|‘ç«™çš„ä¸»è¦è¾…åŠ©æ€§çš„åŠŸèƒ½å·²ç»åŠ å…¥åQŒæ¯”å¦‚æ–°é—…R€æ–‡ç« ã€ç•™a€ä»¥åŠ(qi¨¢ng)å…¶ä»–ä¿¡æ¯å†…å®¹ã€‚åŒ–å¦ä¿¡æ¯å¦æ–šw¢çš„ç›®å‰åªæ•´åˆäº†é‡Œå®¾æ–¯åŸÞZº”è§„åˆ™è®¡ç®—åQŒä»¥å?qi¨¢ng)æ¯”è¾ƒæµè¡Œçš„OSIRIS Property Explorer (LogP, æº¶è§£åº¦ã€æˆè¯å¯èƒ½æ€§é¢„‹¹?ž®å·¥å…—÷€?nbsp; <a href='http://www.aygfsteel.com/rain1102/archive/2011/04/09/347957.html'>é˜…è¯»å…¨æ–‡</a><img src ="http://www.aygfsteel.com/rain1102/aggbug/347957.html" width = "1" height = "1" /><br><br><div align=right><a style="text-decoration:none;" href="http://www.aygfsteel.com/rain1102/" target="_blank">å‘¨é”</a> 2011-04-09 17:16 <a href="http://www.aygfsteel.com/rain1102/archive/2011/04/09/347957.html#Feedback" target="_blank" style="text-decoration:none;">å‘è¡¨è¯„è®º</a></div>]]></description></item><item><title>chemtoolkits.comå›½å†…å…è´¹åŒ–å¦ä¿¡æ¯å¦æœåŠ¡åã^å?/title><link>http://www.aygfsteel.com/rain1102/archive/2011/04/06/347676.html</link><dc:creator>å‘¨é”</dc:creator><author>å‘¨é”</author><pubDate>Wed, 06 Apr 2011 02:06:00 GMT</pubDate><guid>http://www.aygfsteel.com/rain1102/archive/2011/04/06/347676.html</guid><wfw:comment>http://www.aygfsteel.com/rain1102/comments/347676.html</wfw:comment><comments>http://www.aygfsteel.com/rain1102/archive/2011/04/06/347676.html#Feedback</comments><slash:comments>2</slash:comments><wfw:commentRss>http://www.aygfsteel.com/rain1102/comments/commentRss/347676.html</wfw:commentRss><trackback:ping>http://www.aygfsteel.com/rain1102/services/trackbacks/347676.html</trackback:ping><description><![CDATA[ æ‘˜è¦: <a href='http://www.aygfsteel.com/rain1102/archive/2011/04/06/347676.html'>é˜…è¯»å…¨æ–‡</a><img src ="http://www.aygfsteel.com/rain1102/aggbug/347676.html" width = "1" height = "1" /><br><br><div align=right><a style="text-decoration:none;" href="http://www.aygfsteel.com/rain1102/" target="_blank">å‘¨é”</a> 2011-04-06 10:06 <a href="http://www.aygfsteel.com/rain1102/archive/2011/04/06/347676.html#Feedback" target="_blank" style="text-decoration:none;">å‘è¡¨è¯„è®º</a></div>]]></description></item><item><title>Chemical Informatic tools development</h1> <p>å‘¨é” — Sat, 02 Apr 2011 01:20:00 GMT</p> <span style="font-family: 'Arial', 'sans-serif'; font-size: 10pt"><strong>1. Property calculations (LogP/LogD, PSA, solubility, pKa, Lipinski rule)<br> <p></p> </strong><p class="MsoNormal"><strong><span style="font-family: å®‹ä½“; color: red; font-size: 10pt"> è®¡ç®—æ’äšg</span><span style="font-family: å®‹ä½“; color: #002060; font-size: 10pt">åQˆè„‚æ°´åˆ†é…ç³»æ•?/span><span style="font-family: 'Arial', 'sans-serif'; color: #002060; font-size: 10pt">/</span><span style="font-family: å®‹ä½“; color: #002060; font-size: 10pt">è€ƒè™‘ç”?sh¨´)è§£æ—¶çš„è„‚æ°´åˆ†é…¾pÀL•°ã€æžæ€§è¡¨é¢ç§¯ã€æº¶è§£æ€§ã€ç”µ(sh¨´)è§£å¸¸æ•°ã€?/span><span style="font-family: 'Arial', 'sans-serif'; color: #002060; font-size: 10pt">Lipinski</span><span style="font-family: å®‹ä½“; color: #002060; font-size: 10pt">äº”è§„åˆ™ï¼‰</span></span></span></strong></p> <p> All are supported except solubility, in JChemBase, Cartridge, Knime, Pipeline pilot, Instant JChem, Jchem for Excel and in Marvin. See full list of our <a>property predictors.</a>Calculating Lipinski rule of 5: </p> <p style="margin-left: 21pt" class="MsoNormal"><span style="font-family: 'Arial', 'sans-serif'; font-size: 10pt"><strong>2. Bulid and maintain project data viewer (SAR understanding)<br> <span style="font-family: 'Arial', 'sans-serif'; color: #002060; font-size: 10pt; mso-fareast-font-family: å®‹ä½“; mso-font-kerning: 0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA" lang="EN-US">SAR: structure-activity relationship, </span><span style="font-family: å®‹ä½“; color: #002060; font-size: 10pt; mso-ascii-font-family: Arial; mso-hansi-font-family: Arial; mso-font-kerning: 0pt; mso-bidi-font-family: Arial; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA">¾l“æžœä¸Žæ´»æ€§å…³¾p»ï¼Œ½Ž€¿U°æž„æ•ˆå…³¾p?/span><br> </span></strong></span></p> <p> We have <a>R-group decomposition</a>, also a viewer in JChem for Excel, <a>LibMCS GUI</a>. That can be used for SAR understanding.</p> <p style="margin-left: 21pt" class="MsoNormal"><span style="font-family: 'Arial', 'sans-serif'; font-size: 10pt"><strong>3. Library enumeration, cleanup, profile and analysis</strong></span></p> <p><a> Reactor</a>, <a>Screen</a>, <a>Calculator plugins</a>, <a>Markush Enumeration</a>, <a>Instant JChem</a>, <a>JChem for Excel</a>, KNIME, Pipeline pilot<br> Some presentations on the topic:<br> <a> Virtual Libraries and Virtual Screening in Drug Discovery Processes using KNIME</a><br> <a> Library Compound Design Methods for CustomLibrary Synthesis</a><br> </p> <p style="margin-left: 21pt" class="MsoNormal"><span style="font-family: 'Arial', 'sans-serif'; font-size: 10pt"><strong>4. Customized Spotfire view</strong></span></p> <p> Yes this is the TIBCO Spotfire tool. Marvin is integrated into Spotfire, I think even JChem Cartridge can communicate with Spotfire, our new project is Instant JChem Integration which is under development<br> <br> </p> <p style="margin-left: 21pt" class="MsoNormal"><span style="font-family: 'Arial', 'sans-serif'; font-size: 10pt"><strong>5.Similarity search</strong></span></p> <p> Yes, JChemBase, Cartridge, Instant JChem, JChem for Excel <a>Similarity search in databases</a><br> For a more sophisticated approach of similarity, we provide <a>the Screen package</a>. <br> </p> <p style="margin-left: 21pt" class="MsoNormal"><span style="font-family: 'Arial', 'sans-serif'; font-size: 10pt"><strong>6.Clustering</strong></span></p> <p> JKlustor, LibMCS<br> <br> </p> <p style="margin-left: 21pt" class="MsoNormal"><span style="font-family: 'Arial', 'sans-serif'; font-size: 10pt"><strong>7.Generate SAR Tables<br> <span style="font-family: å®‹ä½“; color: #002060; font-size: 10pt; mso-ascii-font-family: Arial; mso-hansi-font-family: Arial; mso-font-kerning: 0pt; mso-bidi-font-family: Arial; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA">ç”Ÿæˆæž„æ•ˆå…³ç³»è¡¨æ ¼</span><br> </strong></span></p> <p> We do not support directly but we have Rgroup decomposition, Fragmentation toolkit that can be visualized and analysed later.<br> </p> <p style="margin-left: 21pt" class="MsoNormal"><span style="font-family: 'Arial', 'sans-serif'; font-size: 10pt"><strong>8.Ligand binding Efficiency<br> <span style="font-family: å®‹ä½“; color: #002060; font-size: 10pt; mso-ascii-font-family: Arial; mso-hansi-font-family: Arial; mso-font-kerning: 0pt; mso-bidi-font-family: Arial; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA">é…ä½“¾l“åˆæ•ˆæžœ</span><br> </strong></span></p> <p> LE can be calculated if the database contains the activity value, heavy atom counts can be calculated in JChem for Excel, Instant Jchem<br> </p> <p style="margin-left: 21pt" class="MsoNormal"><span style="font-family: 'Arial', 'sans-serif'; font-size: 10pt"><strong>9.Structure visualization<br> <span style="font-family: å®‹ä½“; color: #002060; font-size: 10pt; mso-ascii-font-family: Arial; mso-hansi-font-family: Arial; mso-font-kerning: 0pt; mso-bidi-font-family: Arial; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA">¾l“æž„å¯è§†åŒ?/span><br> </span></strong></span></p> <p> Marvin<br> </p> <p style="margin-left: 21pt" class="MsoNormal"><span style="font-family: 'Arial', 'sans-serif'; font-size: 10pt"><strong>10.Overlay/Docking<br> <span style="font-family: å®‹ä½“; color: #002060; font-size: 10pt; mso-ascii-font-family: Arial; mso-hansi-font-family: Arial; mso-font-kerning: 0pt; mso-bidi-font-family: Arial; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA">å åˆ</span><span style="font-family: 'Arial', 'sans-serif'; color: #002060; font-size: 10pt; mso-fareast-font-family: å®‹ä½“; mso-font-kerning: 0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA" lang="EN-US">/</span><span style="font-family: å®‹ä½“; color: #002060; font-size: 10pt; mso-ascii-font-family: Arial; mso-hansi-font-family: Arial; mso-font-kerning: 0pt; mso-bidi-font-family: Arial; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA">å¯ÒŽ(gu¨©)Ž¥</span><br> </strong></span></p> <p> No, we do not support docking. <a>Alignment</a> can be done in Marvin,<a> Screen3D</a>, and a standalone GUI for low throughput screening.<br> </p> <p style="margin-left: 21pt" class="MsoNormal"><span style="font-family: 'Arial', 'sans-serif'; font-size: 10pt"><strong>11.Build predictive ADMET models <br> <span style="font-family: å®‹ä½“; color: #002060; font-size: 10pt; mso-ascii-font-family: Arial; mso-hansi-font-family: Arial; mso-font-kerning: 0pt; mso-bidi-font-family: Arial; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA">å»ºç«‹é¢„æµ‹</span><span style="font-family: 'Arial', 'sans-serif'; color: #002060; font-size: 10pt; mso-fareast-font-family: å®‹ä½“; mso-font-kerning: 0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA" lang="EN-US">ADMET</span><span style="font-family: å®‹ä½“; color: #002060; font-size: 10pt; mso-ascii-font-family: Arial; mso-hansi-font-family: Arial; mso-font-kerning: 0pt; mso-bidi-font-family: Arial; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA">æ¨¡åž‹ã€?/span><span style="font-family: 'Arial', 'sans-serif'; color: #002060; font-size: 10pt; mso-fareast-font-family: å®‹ä½“; mso-font-kerning: 0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA" lang="EN-US">ADMET</span><span style="font-family: å®‹ä½“; color: #002060; font-size: 10pt; mso-ascii-font-family: Arial; mso-hansi-font-family: Arial; mso-font-kerning: 0pt; mso-bidi-font-family: Arial; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA">åˆ†åˆ«ä»£è¡¨å¸æ”¶ã€åˆ†å¸ƒã€ä»£è°¢ã€æŽ’æ³„å’Œæ¯’æ€§ã€?/span><br> </span></span></strong></span></p> <p> We do not support directly, although we have some calculation plugins that can be further used for these property calculations such as pKa, logP/D, Atom counts, PSA.</p><br><br><div align="right"><a style="text-decoration:none;" href="http://www.aygfsteel.com/rain1102/" target="_blank">å‘¨é”</a> 2011-04-02 09:20 <a href="http://www.aygfsteel.com/rain1102/archive/2011/04/02/347502.html#Feedback" target="_blank" style="text-decoration:none;">å‘è¡¨è¯„è®º</a></div>]]></span> </article> <article> <h1>æœ‰æœºåŒ–åˆç‰©ç»“æž„è§£æž?/title><link>http://www.aygfsteel.com/rain1102/archive/2011/03/27/347115.html</link><dc:creator>å‘¨é”</dc:creator><author>å‘¨é”</author><pubDate>Sun, 27 Mar 2011 11:37:00 GMT</pubDate><guid>http://www.aygfsteel.com/rain1102/archive/2011/03/27/347115.html</guid><wfw:comment>http://www.aygfsteel.com/rain1102/comments/347115.html</wfw:comment><comments>http://www.aygfsteel.com/rain1102/archive/2011/03/27/347115.html#Feedback</comments><slash:comments>0</slash:comments><wfw:commentRss>http://www.aygfsteel.com/rain1102/comments/commentRss/347115.html</wfw:commentRss><trackback:ping>http://www.aygfsteel.com/rain1102/services/trackbacks/347115.html</trackback:ping><description><![CDATA[<p>æœ‰æœºåŒ–åˆç‰©ç»“æž„è§£æž?br /> <img style="width: 781px; height: 536px" height="536" alt="" src="http://www.aygfsteel.com/images/blogjava_net/rain1102/chemical/1.png" width="781" border="0" /><br /> <br /> <span style="font-weight: bold; font-size: 36pt; color: black; font-family: å®‹ä½“; mso-ascii-font-family: 'Times New Roman'; mso-fareast-font-family: å®‹ä½“; mso-bidi-font-family: +mn-cs; mso-color-index: 1; language: zh-CN; mso-font-kerning: 12.0pt; text-combine: letters"><span style="font-size: 14pt"><span style="font-weight: bold; color: black; font-family: å®‹ä½“; mso-ascii-font-family: 'Times New Roman'; mso-fareast-font-family: å®‹ä½“; mso-bidi-font-family: +mn-cs; mso-color-index: 1; language: zh-CN; mso-font-kerning: 12.0pt; text-combine: letters">è´¨è°± </span><span style="font-weight: bold; color: #542a00; font-family: 'Times New Roman'; mso-ascii-font-family: 'Times New Roman'; mso-fareast-font-family: å®‹ä½“; mso-bidi-font-family: +mn-cs; language: en-US; mso-font-kerning: 12.0pt; text-combine: letters">Mass Spectrometry: MS <br /> <img style="width: 782px; height: 411px" height="411" alt="" src="http://www.aygfsteel.com/images/blogjava_net/rain1102/chemical/2.png" width="782" border="0" /></span></span></span></p><img src ="http://www.aygfsteel.com/rain1102/aggbug/347115.html" width = "1" height = "1" /><br><br><div align=right><a style="text-decoration:none;" href="http://www.aygfsteel.com/rain1102/" target="_blank">å‘¨é”</a> 2011-03-27 19:37 <a href="http://www.aygfsteel.com/rain1102/archive/2011/03/27/347115.html#Feedback" target="_blank" style="text-decoration:none;">å‘è¡¨è¯„è®º</a></div>]]></description></item><item><title>Four Free 2-D Structure Editors for Web Applications</h1> <p>å‘¨é” — Mon, 30 Aug 2010 06:22:00 GMT</p> <a target="_blank"></a><a></a><a target="_blank"></a><a>Four Free 2-D Structure Editors for Web Applications</a> <br><br><div align="right"><a style="text-decoration:none;" href="http://www.aygfsteel.com/rain1102/" target="_blank">å‘¨é”</a> 2010-08-30 14:22 <a href="http://www.aygfsteel.com/rain1102/archive/2010/08/30/330278.html#Feedback" target="_blank" style="text-decoration:none;">å‘è¡¨è¯„è®º</a></div>]]> </article> <article> <h1>LIMS(å®žéªŒå®¤ä¿¡æ¯ç®¡ç†ç³»¾lŸï¼‰ä»‹ç»ä¸Žå„è¡Œä¸šçš„è¿ç”?/title><link>http://www.aygfsteel.com/rain1102/archive/2010/07/20/326631.html</link><dc:creator>å‘¨é”</dc:creator><author>å‘¨é”</author><pubDate>Tue, 20 Jul 2010 05:34:00 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