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. Comparison of the computer predictors of organic compounds biological activity

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Hisoblash va amaliy matematika muammolari

Hisoblash va amaliy matematika muammolari

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ARTICLE ANNOTATION

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As a rule, in the virtual screening to build predictors most users use QSAR-modeling approach or approach based on chemical similarity; it’s depend on their experience and / or tools available. The purpose was to review the investigations where compared to a reference dataset of these two basic approaches, predictive effectiveness of which was compared to that based on the prediction of both the training, and external data sets. We present two methods of biological activity prediction realized in the form of on-line packages, - SEA, PASS and KNN QSAR scheme. The results of computational experiments have shown the advantage of the latter scheme. The methods discussed in the work should be useful for chemists and experimental biologists working in the field of biological screening of chemical libraries.

AUTHORS

F.Adilova

Института математики при Национальном Университете Узбекистана

Tags

# виртуальный скрининг# QSAR моделирование# валидация моделей# пакеты PASS# SEA# virtual screening# QSAR modeling# model validation# PASS# virtual skrining# QSAR modellashtirish# modellarni tekshirish# SEA paketlar

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Article Identifiers

ROI:

https://eroi.uz/11.0007/A1219-0036

DOI:

Not Available

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