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Free computer tools in Structural Bioinformatics and Chemoinformatics http://www.vls3d.com/links.html Table I: Patent search Table II: Chemistry toolkits, graphics (small and macro-molecules), other links to bioinformatics and utilities Table III: ADME/tox prediction and databases Table IV: Free compound collections, target-ligand databases and utilities Table V: Small molecules 2D-to-3D, 2D or 3D search and de novo ligand builder Table VIa: Receptor 3D structures, homology modeling, structure prediction and macromolecular interaction databases Table VIb: Pocket prediction and search for functional regions on targets, analysis of interfaces, Protein docking Table VII: Comparison of binding sites/protein functional sites – protein function prediction (see also Table VIb) Table VIII: Target analysis: flexibility – energy minimization – normal modes – molecular dynamics –water molecules in target – ions – pKa and electrostatics – point mutations and related utilities Table IX: Docking and/or scoring engines for small molecule-macromolecule interactions... Support Vector Machines References (they are either in the tables or at the end) 附件： B. O. Villoutreix, N. Renault, D. Lagorce, O. Sperandio, M. Montes and M. A. Miteva Free Resources to Assist Structure-Based Virtual Ligand Screening Experiments Review Current Protein and Peptide Science, 2007, 8(4):381-411. |
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2楼2008-01-30 16:38:01
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那就再看看： 化学信息学释疑 http://muchong.com/bbs/viewthread.php?tid=220153 关于化学信息学的误解与错误 http://muchong.com/bbs/viewthread.php?tid=469963 化学信息学是谁最先提出来的？ http://muchong.com/bbs/viewthread.php?tid=238233 为什么说化学信息学不是文献检索？ http://muchong.com/bbs/viewthread.php?tid=238892 计算机化学和化学信息学联系和区别 http://www.muchong.com/viewarticle.php?id=237776 关于国内从事计算机化学研究的一些情况 http://www.muchong.com/viewarticle.php?id=237889 关于计算机化学的书籍 http://www.muchong.com/bbs/viewthread.php?tid=237895 计算机辅助有机合成的历史与人物（中国） http://www.muchong.com/bbs/viewthread.php?tid=369487 计算机辅助有机合成的历史与人物（外国） http://www.muchong.com/bbs/viewthread.php?tid=369471 [ Last edited by yalefield on 2008-2-4 at 23:29 ] |
3楼2008-02-04 23:25:06
4楼2008-04-25 15:31:42
