Discovering H-bonding rules in crystals with inductive logic programming

Molecular Pharmaceutics

Volumn 3, Issue 6, 2006, Pages 665-674

  Ando, Howard Y ^a   Dehaspe, Luc ^b   Luyten, Walter ^b   Van Craenenbroeck, Elke ^b   Vandecasteele, Henk ^b   Van Meervelt, Luc ^c  

^a PFIZER INC   (United States)

^b PharmaDM   (Belgium)

^c UNIVERSITY OF LEUVEN   (Belgium)

Author keywords

Computer aided drug design; Crystal structure; Hydrogen bonding; In silico modeling; Inductive logic programming; Machine learning; Solubility

Indexed keywords

ARTICLE; CHEMICAL STRUCTURE; COMPUTER AIDED DESIGN; COMPUTER MODEL; COMPUTER PROGRAM; CRYSTAL STRUCTURE; DATA BASE; EXPERT SYSTEM; HYDROGEN BOND; MOLECULAR INTERACTION; PRIORITY JOURNAL;

ARTIFICIAL INTELLIGENCE; AUTOMATIC DATA PROCESSING; COMPUTER SIMULATION; CRYSTALLIZATION; DECISION TREES; DRUG DESIGN; FORECASTING; HYDROGEN BONDING; MODELS, BIOLOGICAL; MOLECULAR CONFORMATION; MOLECULAR STRUCTURE; SOFTWARE;

EID: 33846126315     PISSN: 15438384     EISSN: 15438392     Source Type: Journal    
DOI: 10.1021/mp060034z     Document Type: Article

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