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Опубликовано 2008-12-12 Опубликовано на SciPeople2009-12-12 10:02:26 ЖурналChemoinformatics Approaches to Virtual Screening

Probabilistic approach in activity prediction

Filimonov D.A., Poroikov V.V. / Vladimir Poroikov

In: Chemoinformatics Approaches to Virtual Screening. Eds. Alexandre Varnek and Alexander Tropsha. Cambridge (UK): RSC Publishing, 2008, p.182-216.

Аннотация The chapter of the monograph describes the following topics: 8.1 Introduction 8.2 Biological Activity 8.2.1 Dose-Effect Relationships 8.2.2 Experimental Data 8.3 Probabilistic Ligand-Based Virtual Screening Methods 8.3.1 Preparation of Training Sets 8.3.2 Creation of Evaluation Sets 8.3.3 Mathematical Approaches 8.3.4 Evaluation of Prediction Accuracy 8.3.5 Single-Targeted vs. Multi-Targeted Virtual Screening 8.4 PASS Approach 8.4.1 Biological Activities Predicted by PASS 8.4.2 Chemical Structure Description in PASS 8.4.3 SAR Base 8.4.4 Algorithm of Activity Spectrum Estimation 8.4.5 Interpretation of Prediction Results 8.4.6 Selection of the Most Prospective Compounds 8.5 Conclusions