The Utilization of the Monte Carlo Technique for Rational Drug Discovery

Title:The Utilization of the Monte Carlo Technique for Rational Drug Discovery

Volume: 19 Issue: 8

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

Affiliation:

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

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.

Cite this article as:

Toropova A. Mariya, Raška Ivan, Toropov A. Andrey and Rašková Mária, The Utilization of the Monte Carlo Technique for Rational Drug Discovery, Combinatorial Chemistry & High Throughput Screening 2016; 19 (8) . https://dx.doi.org/10.2174/1386207319666160725145852