Descriptor collision and confusion: Toward the design of descriptors to mask chemical structures

Journal of Computer-Aided Molecular Design

Volumn 19, Issue 9-10, 2005, Pages 625-635

  Bologa, Cristian ^a   Allu, Tharun Kumar ^a   Olah, Marius ^a   Kappler, Michael A ^b   Oprea, Tudor I ^a,c  

^a UNIVERSITY OF NEW MEXICO SCHOOL OF MEDICINE   (United States)

^b Daylight Chem Info Systems Inc   (United States)

^c Sunset Molecular Discovery LLC   (United States)

Author keywords

Chemical fingerprints; ChemNavigator; Descriptor collision; Descriptor confusion; Masking chemical structures; PLS; QSAR; SMILES; WOMBAT

Indexed keywords

COMPUTATIONAL CHEMISTRY; REVERSE ENGINEERING;

CHEMICAL FINGERPRINT; CHEMNAVIGATOR; DESCRIPTOR COLLISION; DESCRIPTOR CONFUSION; DESCRIPTORS; MASKING CHEMICAL STRUCTURE; PLS; QSAR; SMILES; WOMBAT;

STRUCTURE (COMPOSITION);

DIMETHYL SULFOXIDE;

ARTICLE; AUTOMATION; CHEMICAL ENGINEERING; CHEMICAL STRUCTURE; COLLISIONALLY ACTIVATED DISSOCIATION; COMPUTER AIDED DESIGN; COMPUTER MODEL; COMPUTER PROGRAM; DATA BASE; INFORMATION RETRIEVAL; INFORMATION SYSTEM; METHODOLOGY; MOLECULAR COMPUTER; PARTITION COEFFICIENT; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; STRUCTURE ANALYSIS; VALIDATION PROCESS;

EID: 33644536390     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-005-9020-4     Document Type: Article

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