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 Найдено научных статей и публикаций: 4, для научной тематики: Chemoinformatics

Связанные научные тематики:


Machine Learning Methods for Property Prediction in Chemoinformatics: Quo Vadis? (публикация автора на scipeople)     

Alexandre Varnek and Igor Baskin - Journal of Chemical Information and Modeling , 2012
This paper is focused on modern approaches to machine learning, most of which are as yet used infrequently or not at all in chemoinformatics. Machine learning methods are characterized in terms of the “modes of statistical inference” and...

Structure-Based Virtual Screening of Glycogen Synthase Kinase 3β Inhibitors: Analysis of Scoring Functions Applied to Large True Actives and Decoy Sets (публикация автора на scipeople)      

Dmitry I. Osolodkin, Vladimir A. Palyulin, Nikolay S. Zefirov - Chemical Biology & Drug Design , 2011
Comparative assessment of nine different scoring functions (OpenEye and Tripos implementation) applied to structure-based virtual screening based on rigid docking of the pregenerated conformations library of glycogen synthase kinase 3β (GSK-3β)...

On basis of invariants of labeled molecular graphs (публикация автора на scipeople)     

I.I.Baskin, M.I.Skvortsova, I.V.Stankevich, N.S.Zefirov - Journal of Chemical Information and Computer Science , 1995
It is proved that any molecular graph invariant (that is any topological index) can be uniquely represented as (1) a linear combination of occurrence numbers of some substructures (fragments), both connected and disconnected, or (2) a...

Inductive Transfer of Knowledge: Application of Multi-Task Learning and Feature Net Approaches to Model Tissue-Air Partition Coefficients (публикация автора на scipeople)     

A.Varnek, C.Gaudin, G.Marcou, I. Baskin, A.K.Pandey, I.V.Tetko - Journal of Chemical Information and Modeling , 2009
Two inductive knowledge transfer approaches - multitask learning (MTL) and Feature Net (FN) - have been used to build predictive neural networks (ASNN) and PLS models for 11 types of tissue-air partition coefficients (TAPC). Unlike conventional...