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St. Louis, MO, United States

Damewood Jr. J.R.,Astrazeneca | Lemian C.L.,Astrazeneca | Masek B.B.,Tripos Inc.
Journal of Chemical Information and Modeling | Year: 2010

NovoFLAP is a computer-aided de novo design tool that generates medicinally relevant ideas for ligand- based projects. The approach combines an evolutionary algorithm (EA-Inventor) with a powerful ligand- based scoring function that uses both molecular shape and pharmacophore features in a multiconformational context (FLAP). We demonstrate that NovoFLAP can generate novel ideas that are not only appealing to design scientists but are also validated by comparison to compounds known to demonstrate activity at the desired biological target. NovoFLAP provides a novel computer-aided design technique that can be used to generate ideas that maintain desirable molecular attributes, such as activity at the primary biological target, while offering opportunities to surmount additional design challenges. Application to the design of the first nonbasic 5HT 1B antagonist is presented. © 2010 American Chemical Society.

Cramer R.D.,Tripos Inc.
Journal of Computer-Aided Molecular Design | Year: 2012

QSAR approaches, including recent advances in 3D-QSAR, are advantageous during the lead optimization phase of drug discovery and complementary with bioinformatics and growing data accessibility. Hints for future QSAR practitioners are also offered. © 2011 The Author(s).

Cramer R.D.,Tripos Inc.
Journal of Computer-Aided Molecular Design | Year: 2011

The average error of pIC50 prediction reported for 140 structures in make-and-test applications of topomer CoMFA by four discovery organizations is 0.5. This remarkable accuracy can be understood to result from a topomer pose's goal of generating field differences only at lattice intersections adjacent to intended structural change. © Springer Science+Business Media B.V. 2010.

Tripos Inc. | Date: 2004-03-30

Computer programs featuring subroutines for designing and detecting combinatorial libraries.

Certara and Tripos Inc. | Date: 2007-01-16

Software for identifying pharmacore features of biologically active molecules; software for generating optimal molecular alignments; software for molecular design, molecular library design, molecular and/or biological discovery and molecular and/or biological modeling; software for performing chemical and biological computations and analyses.

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