De Novo Design of Drug-Like Molecules by a Fragment-Based Molecular Evolutionary Approach

• Published in: Journal of chemical information and modeling Vol. 54; no. 1; pp. 49 - 56
• Main Authors: Kawai, Kentaro, Nagata, Naoya, Takahashi, Yoshimasa
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 27.01.2014
• Subjects: Algorithms; Animals; Computational Biology; Computer Simulation; Databases, Pharmaceutical; Directed Molecular Evolution - statistics & numerical data; Drug Design; Drug Discovery - statistics & numerical data; Drugs; Humans; Ligands; Models, Chemical; Molecular Structure; Molecules; Mutation; Pharmaceuticals; Quantitative Structure-Activity Relationship; R&D; Rats; Receptor, Adenosine A2A - drug effects; Receptor, Serotonin, 5-HT1A - drug effects; Research & development

This paper describes a similarity-driven simple evolutionary approach to producing candidate molecules of new drugs. The aim of the method is to explore the candidates that are structurally similar to the reference molecule and yet somewhat different in not only peripheral chains but also their scaf...