Benchmarking the Predictive Power of Ligand Efficiency Indices in QSAR

Journal of Chemical Information and Modeling

Volumn 56, Issue 8, 2016, Pages 1576-1587

  Cortes Ciriano, Isidro ^a,b  

^a CNRS   (France)

^b HARVARD MEDICAL SCHOOL   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; BIOACTIVITY; COMPUTATIONAL CHEMISTRY; DECISION TREES; EFFICIENCY; LEAST SQUARES APPROXIMATIONS; LIGANDS; MOLECULES; OUTSOURCING; PHYSICOCHEMICAL PROPERTIES; SUPPORT VECTOR MACHINES;

BINDING AFFINITIES; DEPENDENT VARIABLES; EFFICIENT STRATEGY; MEDICINAL CHEMISTRY; PARTIAL LEAST SQUARE (PLS); PHARMACOKINETIC PROFILES; PHYSICO-CHEMICAL DESCRIPTORS; PREDICTIVE SIGNALS;

PREDICTIVE ANALYTICS;

LIGAND;

BENCHMARKING; DRUG DATABASE; DRUG DEVELOPMENT; HUMAN; MACHINE LEARNING; PROCEDURES; QUANTITATIVE STRUCTURE ACTIVITY RELATION;

BENCHMARKING; DATABASES, PHARMACEUTICAL; DRUG DISCOVERY; HUMANS; LIGANDS; MACHINE LEARNING; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 84983440693     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/acs.jcim.6b00136     Document Type: Article

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