De novo design of molecular architectures by evolutionary assembly of drug-derived building blocks
- 1 January 2000
- journal article
- Published by Springer Science and Business Media LLC in Journal of Computer-Aided Molecular Design
- Vol. 14 (5), 487-494
- https://doi.org/10.1023/a:1008184403558
Abstract
An evolutionary algorithm was developed for fragment-based de novo design of molecules (TOPAS, TOPology- Assigning System). This stochastic method aims at generating a novel molecular structure...Keywords
This publication has 18 references indexed in Scilit:
- Recognizing molecules with drug-like propertiesCurrent Opinion in Chemical Biology, 1999
- Combinatorial docking and combinatorial chemistry: design of potent non-peptide thrombin inhibitors.Journal of Computer-Aided Molecular Design, 1999
- Chance Favors the Prepared Mind - From Serendipity to Rational Drug DesignJournal of Receptors and Signal Transduction, 1999
- RECAPRetrosynthetic Combinatorial Analysis Procedure: A Powerful New Technique for Identifying Privileged Molecular Fragments with Useful Applications in Combinatorial ChemistryJournal of Chemical Information and Computer Sciences, 1998
- Modern computational chemistry and drug discovery: structure generating programsCurrent Opinion in Chemical Biology, 1997
- Placement of medium-sized molecular fragments into active sites of proteinsJournal of Computer-Aided Molecular Design, 1996
- Functionality map analysis of the active site cleft of human thrombinJournal of Computer-Aided Molecular Design, 1996
- Genetic algorithms in molecular recognition and designTrends in Biotechnology, 1995
- MAB, a generally applicable molecular force field for structure modelling in medicinal chemistryJournal of Computer-Aided Molecular Design, 1995
- Pharmacological characterization of a new highly effective synthetic thrombin inhibitor.1985