Recent advances in computer-aided drug design methods
- 1 September 1997
- journal article
- Published by Informa Healthcare in Expert Opinion on Therapeutic Patents
- Vol. 7 (9) , 937-945
- https://doi.org/10.1517/13543776.7.9.937
Abstract
A number of computational advances have had significant impact on the field of computer-aided drug design over the last several years. These advances can be grouped into three basic areas: conformational modelling (of small molecules, macromolecules and their complexes), property modelling (of physical, biological and chemical properties) and molecular design (to optimise physical, biological or chemical properties). The current state of the art in each of these areas is introduced. Recent patents related to these three topics are critically reviewed and their impact on the field of computer-aided drug design is assessed.Keywords
This publication has 35 references indexed in Scilit:
- Critical evaluation of search algorithms for automated molecular docking and database screeningJournal of Computational Chemistry, 1997
- Conformational changes of small molecules binding to proteinsBioorganic & Medicinal Chemistry, 1995
- A good ligand is hard to find: Automated docking methodsPerspectives in Drug Discovery and Design, 1993
- Genetic algorithm: a new approach to the prediction of the structure of molecular clustersChemical Physics Letters, 1993
- Comparison of conformations of small molecule structures from the Protein Data Bank with those generated by Concord, Cobra, ChemDBS-3D, and Converter and those extracted from the Cambridge Structural DatabaseJournal of Chemical Information and Computer Sciences, 1993
- Automated docking with grid‐based energy evaluationJournal of Computational Chemistry, 1992
- Molecular docking using shape descriptorsJournal of Computational Chemistry, 1992
- A geometric approach to macromolecule-ligand interactionsJournal of Molecular Biology, 1982
- Influence of interatomic interactions on the structure and stability of polypeptides and proteinsBiopolymers, 1981