ilib diverse

generation of virtual 3D molecular libraries
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ilib diverse Ranking & Summary

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  • Rating:
  • License:
  • Shareware
  • Price:
  • varies
  • Publisher Name:
  • By Inte:Ligand
  • Publisher web site:
  • http://www.inteligand.com
  • Operating Systems:
  • Windows 2003, Windows 2000, Windows 98, Windows, Windows XP, Windows NT
  • Additional Requirements:
  • OS: Windows 98, Windows ME, Windows XP or Windows 2000 (WinXP or 2000 recommended), all Linux distributions running glibc 2.2 or higher CPU: PIII 800 Mhz (P4 recommended) Memory: 256 MB RAM (1024MB recommended) Graphics card and drivers: must fully comply to OpenGL or DirectX 9 in order to use the hardware accelerated 3D viewer correctly A valid evaluation license available upon registration at www.inteligand.com
  • File Size:
  • 31.8 MB
  • Total Downloads:
  • 295

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ilib diverse Description

ilib diverse creates virtual drug-like compound libraries using a heuristic fragment combination approach. ilib diverse is intuitive to use, and offers a lot more than the essential features for virtual library generation. Compounds are built by combining user-defined fragments according to state-of-the-art chemical knowledge. Various user-adjustable contraints allow a combinatorial approach providing good structural diversity on the one hand and fast, automated lead structure modification on the other hand. Monte Carlo techniques guarantee good structural diversity in both cases. What's new in this version: Advanced Filtering Capabilities Generated compounds can be filtered according to a variety of chemical filters including minimum and maximum occurrence of chemical features, molecular weight ranges, clogP, topological polar surface area, rotatable bonds, number of rings and occurence of specific atom types. Synthetic accessability is addressed by applying a set of reactivity filters to the resulting compounds


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