J Chem Inf Model - Prediction of synthetic accessibility based on commercially available compound databases.

Tópicos

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Resumo

A compound's synthetic accessibility (SA) is an important aspect of drug design, since in some cases computer-designed compounds cannot be synthesized. There have been several reports on SA prediction, most of which have focused on the difficulties of synthetic reactions based on retro-synthesis analyses, reaction databases and the availability of starting materials. We developed a new method of predicting SA using commercially available compound databases and molecular descriptors. SA was estimated from the probability of existence of substructures consisting of the compound in question, the number of symmetry atoms, the graph complexity, and the number of chiral centers of the compound. The probabilities of the existence of given substructures were estimated based on a compound library. The predicted SA results reproduced the expert manual assessments with a Pearson correlation coefficient of 0.56. Since our method required a compound database and not a reaction database, it should be easy to customize the prediction for compound vendors. The correlation between the sales price of approved drugs and the SA values was also examined and found to be weak. The price most likely depends on the total cost of development and other factors.

Resumo Limpo

compound synthet access sa import aspect drug design sinc case computerdesign compound synthes sever report sa predict focus difficulti synthet reaction base retrosynthesi analys reaction databas avail start materi develop new method predict sa use commerci avail compound databas molecular descriptor sa estim probabl exist substructur consist compound question number symmetri atom graph complex number chiral center compound probabl exist given substructur estim base compound librari predict sa result reproduc expert manual assess pearson correl coeffici sinc method requir compound databas reaction databas easi custom predict compound vendor correl sale price approv drug sa valu also examin found weak price like depend total cost develop factor

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