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IADE - A System for Intelligent Automatic Design of Bioisosteric Analogs

Ertl, Peter and Lewis, Richard (2012) IADE - A System for Intelligent Automatic Design of Bioisosteric Analogs. Journal of Computer-Aided Molecular Design, 26 (11). pp. 1207-1215. ISSN 0920-654X


IADE, a software system supporting molecular modellers by performing automatic design of non-classical bioisosteric analogs, scaffold hopping and fragment growing is presented. The program combines sophisticated cheminformatics functionality for constructing novel analogs and filtering them based on their drug-likeness and synthetic accessibility with automatic structure-based design capabilities: the best candidates are selected according to their similarity to the template ligand and interactions with the protein binding site. IADE works in an iterative manner, improving fitness of designed molecules in every generation until structures with optimal properties are identified. The program frees molecular modellers from routine, repetitive tasks, allowing them to focus on analysis and evaluation of automatically designed analogs, considerably enhancing their work efficiency as well as the area of chemical space that can be covered. The performance of IADE is illustrated through a case study of the design of a nonclassical bioisosteric analog of a farnesyltransferase inhibitor – an analog that has won a recent “Design a Molecule” competition.

Item Type: Article
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Additional Information: This is an article version of the methodology, approved already for publication as OAK ID 7853.
Keywords: IADE - bioisosteric design - scaffold hopping - chemical space - automated iterative drug design
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Date Deposited: 13 Oct 2015 13:14
Last Modified: 13 Oct 2015 13:14


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