Sharing chemical information without sharing chemical structure

Journal of Chemical Information and Modeling

Volumn 48, Issue 2, 2008, Pages 256-261

  Masek, Brian B ^b   Shen, Lingling ^a,c   Smith, Karl M ^b   Pearlman, Robert S ^a  

^a UNIVERSITY OF TEXAS AT AUSTIN   (United States)

^b TRIPOS INC   (United States)

^c PFIZER INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

INFORMATION ANALYSIS; RISK ASSESSMENT;

CHEMICAL DESCRIPTOR; CHEMICAL INFORMATION;

STRUCTURE (COMPOSITION);

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER PROGRAM; COMPUTER SECURITY; FACTUAL DATABASE; INFORMATION RETRIEVAL; INFORMATION SYSTEM; METHODOLOGY;

CHEMISTRY; COMPUTER SECURITY; DATABASES, FACTUAL; INFORMATION MANAGEMENT; INFORMATION STORAGE AND RETRIEVAL; MOLECULAR STRUCTURE; SOFTWARE;

EID: 41549158995     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci600383v     Document Type: Article

References (17)

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11. The five BCUTS used were specified as follows: 0.247420 0.542068 NLScaling[0.393220,0.148893]:BCUT, diag = Gast.-Huckel charges, off-diag = 10* Burden's nums* 0.100, remove Hs, high eig; 2.62315 5.22006 NLScaling[3.99781,1.63352]:BCUT, diag = h-bond acceptor, off-diag = 10*Burden's nums * 0.900, remove Hs, high eig; 1.67310 2.64211 NLScaling[2.16149,0.499074]:BCUT, diag = h-bond donor, off-diag = 10 * Burden's nums * 0.600, remove Hs, high eig; 2.63573 3.60850 NLScaling[3.14248,0.517471]:BCUT, diag = tab polar (A3), off-diag = 10 * Burden's nums * 0.500, remove Hs, high eig; and -1.54624 -0.726248 NLScaling[-1.15932,0.438683]:BCUT, diag = tab polar (A3), off-diag = 10 * Burden's nums * 0.750, remove Hs, low eig.
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17. Shen, L.; Smith, K. M.; Masek, B. B.; Pearlman, R. S. Sharing Chemical Information without sharing Chemical Structure; Safe Exchange of Chemical Information Symposium, 229th American Chemical Society National Meeting, Spring - 2005.