The Utilization of the Monte Carlo Technique for Rational Drug Discovery

Author(s): Mariya A. Toropova, Ivan Raška, Andrey A. Toropov, Mária Rašková.

Journal Name: Combinatorial Chemistry & High Throughput Screening

Volume 19 , Issue 8 , 2016

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Abstract:

Quantitative structure – activity relationships (QSARs) are built up for three endpoints (i) blood-brain barrier permeability; (ii) butyrylcholinesterase (BChE) inhibitory activity; and (iii) for biological effect of antibacterial drugs. The models are based on utilization of the Monte Carlo technique. The CORAL software available on the Internet has been utilized for the calculations. The principles of validation of models together with principles of selection of potential therapeutic agents are suggested. An original version of the definition for the domain of applicability as well as the mechanistic interpretation of model calculated with the Monte Carlo technique are described. Advantages and disadvantages of the utilized approach are discussed.

Keywords: QSAR, Monte Carlo method, SMILES, Validation, Domain of applicability, CORAL software.

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Article Details

VOLUME: 19
ISSUE: 8
Year: 2016
Page: [676 - 687]
Pages: 12
DOI: 10.2174/1386207319666160725145852
Price: $58

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