Multi-parameter scoring functions for ligand- and structure-based de novo design
نویسندگان
چکیده
منابع مشابه
Multi-parameter scoring functions for ligand- and structure-based de novo design
Successful drug discovery often requires optimization against a set of biological and physical properties. We describe de novo design studies that demonstrate successful scaffold hops between known classes of ligands for p38 MAP kinases using ligand-based and structurebased multi-parameter scoring functions coupled to the molecular invention engine Muse. The ligand-based scoring function includ...
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Successful drug discovery often requires optimization against a set of biological and physical properties. We describe our work on multi-parameter approaches to ligand-based de novo design and studies that demonstrate its ability to successfully generate lead hops or scaffold hops between known classes of ligands for some example receptors. We describe a multi-criteria scoring function incorpor...
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Multi-objective De Novo linear programming (MODNLP) is problem for designing optimal system by reshaping the feasible set (Fiala [3] ). This paper deals with MODNLP having possibilistic objective functions coefficients. The problem is considered by inserting possibilistic data in the objective functions coefficients. The solution of the problem is defined and established under the using of effi...
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ژورنال
عنوان ژورنال: Journal of Cheminformatics
سال: 2010
ISSN: 1758-2946
DOI: 10.1186/1758-2946-2-s1-p31