Possibilities for transfer of relevant data without revealing structural information

Journal of Computer-Aided Molecular Design

Volumn 19, Issue 9-10, 2005, Pages 731-738

  Clement, Omoshile O ^a,b   Güner, Osman F ^a  

^a ACCELRYS INC   (United States)

^b BIO RAD LABORATORIES   (United States)

Author keywords

ADME Tox; In silico; QSAR

Indexed keywords

ADME-TOX; DESCRIPTORS; IN-SILICO; MODEL DEVELOPMENT; PREDICTIVE MODELS; QSAR; SOFTWARE VENDORS; STRUCTURAL INFORMATION; THIRD PARTIES; TIME MODELING;

COMPUTATIONAL CHEMISTRY;

DRUG;

AB INITIO CALCULATION; ARTICLE; CHEMICAL ENGINEERING; COMPUTER AIDED DESIGN; COMPUTER MODEL; COMPUTER PROGRAM; DRUG ACTIVITY; DRUG RESEARCH; DRUG STRUCTURE; INFORMATION SYSTEM; MOLECULAR COMPUTER; MOLECULAR MODEL; PREDICTION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE PROPERTY RELATION; STRUCTURE ANALYSIS;

EID: 33644531887     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-005-9026-y     Document Type: Article

References (13)

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4. Safe Exchange of Chemical Information - The ChemMask Project by Tudor Oprea, BioComputing Division, University of New Mexico, New Mexico, USA. http://pimento.health.unm.edu/
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11. Susnow R.G., Dixon S.L. (2003) J. Chem. Inf. Comput. Sci. 43:1308
12. Accelrys, Inc. has an 'awk' script written by Dr Thomas P. Stockfisch, which is being used as part of the process described in Figure 2.
13. Procedure adopted in the early part of 2000 at Pharmacopeia Labs, Princeton, NJ, for "proof-of-concept" ADME prediction experiments.