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QSAR modelling in pharmacology basically hangs on using mathematical modelling to approximate the effects different molecules will have on various pharmacological targets. I would like to know what software there is available to assist me in doing these studies.

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up vote 3 down vote accepted

On the G6G Directory of OMICS and Intelligent software, I searched for "QSAR Analysis, and received two product abstracts:

1) SYBYL®-X Suite which contained:

  • 3D QSAR: use the power of industry leading CoMFA in a new way to generate novel ideas for R-groups - predict the level of biological activity or potency based on structure-activity data, Not just yes/No activity predictions;
  • Cheminformatics: produce highly focused queries that avoid false positives using a rich set of 3D queries; on-the-fly conformational searching means you only store a single conformation of your molecules, keeping database size small and very transportable; and...

    Link to this abstract:

2) Fujitsu GhostMiner

GhostMiner can be employed in a number of business intelligence areas and the following areas:

Perhaps the above will help.

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Click2drug is a good ressource for in silico studies.

See this link.

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