Virtual Darwinian Drug Design QSAR Inverse Problem, Virtual Combinatorial Chemistry, and Computational Screening.

Author: De Julian-Ortiz J.V.

Source: Combinatorial Chemistry & High Throughput Screening, Volume 4, Number 3, May 2001 , pp. 295-310(16)

Publisher: Bentham Science Publishers

Abstract:

The generation of diversity and its further selection by an external system is a common mechanism for the evolution of the living species and for the current drug design methods. This assumption allows us to label the methods based on generation and selection of molecular diversity as Darwinian ones, and to distinguish them from the structure-based, structure-modulation approaches. An example of a Darwinian method is the inverse QSAR. It consists of the computational generation of candidate chemical structures and their selection according to a previously established QSAR model. New trends in the field of combinatorial chemical syntheses comprise the concepts of virtual combinatorial synthesis and virtual or computational screening. Virtual combinatorial synthesis, closely related to inverse QSAR, can be defined as the computational simulation of the generation of new chemical structures by using a combinatorial strategy to generate a virtual library. Virtual screening is the selection of chemical structures having potential desirable properties from a database or virtual library in order to be synthesized and assayed. This review is mainly focused on graph theoretical drug design approaches, but a survey with key references is provided that covers other simulation methods.

Keywords: Virtual Darwinian Drug Design; QSAR Inverse Problem; High Throughput Screening; Darwinian Drug Design; Electrotopological State; Platt index; Genetic mutation; naproxen and ranitidine; QSAR paradigm

Language: English

Document Type: Review article

DOI: http://dx.doi.org/10.2174/1386207013331129

Publication date: 2001-05-01

• Combinatorial Chemistry & High Throughput Screening publishes full length original research articles and reviews describing various topics in combinatorial chemistry (e.g. small molecules, peptide, nucleic acid or phage display libraries) and/or high throughput screening (e.g. developmental, practical or theoretical). Ancillary subjects of key importance, such as robotics and informatics, will also be covered by the journal. In these respective subject areas, Combinatorial Chemistry & High Throughput Screening is intended to function as the most comprehensive and up-to-date medium available. The journal should be of value to individuals engaged in the process of drug discoveryand development, in the settings of industry, academia or government.

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