Zobrazeno 1 - 10
of 10
pro vyhledávání: '"Greg M. Pearl"'
Publikováno v:
Molecular Pharmaceutics. 4:556-560
The much publicized "Rule of 5" has been widely adopted among the pharmaceutical industry. It is used as a first step filter to perform virtual screening of compound libraries, in an effort to quickly eliminate lead candidates that have poor physicoc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::95ea7c09c027165ab764f32c7fd056cc
https://doi.org/10.1021/mp0700209
https://doi.org/10.1021/mp0700209
Publikováno v:
Chemical Research in Toxicology. 16:1567-1580
Classification models were developed to provide accurate prediction of genotoxicity of 277 polycyclic aromatic compounds (PACs) directly from their molecular structures. Numerical descriptors encoding the topological, geometric, electronic, and polar
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9fdb3451f2cc0db425a79d0c41fc4034
https://doi.org/10.1021/tx030032a
https://doi.org/10.1021/tx030032a
Autor:
Stephen K. Durham, Gregory W. Kauffman, Peter C. Jurs, Laura L. Custer, Greg M. Pearl, Brian E. Mattioni
Publikováno v:
Journal of Chemical Information and Computer Sciences. 43:949-963
Binary quantitative structure-activity relationship (QSAR) models are developed to classify a data set of 334 aromatic and secondary amine compounds as genotoxic or nongenotoxic based on information calculated solely from chemical structure. Genotoxi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::34086f48834128116fe03e06d6f12ad1
https://doi.org/10.1021/ci034013i
https://doi.org/10.1021/ci034013i
Autor:
Michael C. Zerner, Greg M. Pearl
Publikováno v:
Journal of the American Chemical Society. 121:399-404
An examination is made of the electronic spectroscopy of the title complexes modeled in several solvents with ab initio and semiempirical quantum chemical techniques, generating structures by using a mixed quantum/classical (QM/MM) model. We obtain n
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::97d78dbabba33fafbc26aa226bc8ae32
https://doi.org/10.1021/ja9819965
https://doi.org/10.1021/ja9819965
Publikováno v:
Journal of Computational Chemistry. 19:781-796
A method for approximating the band shape of molecular electronic transitions based on a single geometric configuration is described. The band shape is modeled using an empirical parameter to estimate the width at half-height for each transition. In
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dfef524f67a410174005ccb7efb10d8d
https://doi.org/10.1002/(sici)1096-987x(199805)19:7<781::aid-jcc8>3.0.co
https://doi.org/10.1002/(sici)1096-987x(199805)19:7<781::aid-jcc8>3.0.co
Publikováno v:
The Journal of Physical Chemistry A. 101:2478-2488
A method for molecular dynamics (MD), Monte Carlo (MC), and energy minimization simulation utilizing a Hamiltonian that is divided into two parts is described. One part is treated with a quantum me...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::198767992639c145554ecb6240d7ecd5
https://doi.org/10.1021/jp9629699
https://doi.org/10.1021/jp9629699
Publikováno v:
Biotechnology: Pharmaceutical Aspects ISBN: 9780387340562
As the pace of pharmaceutical drug discovery quickens and greater numbers of preclinical candidates are identified using combinatorial and other high throughput methods, the demand on safety assessment assays increases. As most in vitro toxicology as
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::986c5c3cbfc9744c02d5da239a0f7d60
https://doi.org/10.1007/978-0-387-44961-6_14
https://doi.org/10.1007/978-0-387-44961-6_14
Autor:
Linnan He, Laura L. Custer, Greg M. Pearl, Constantine Kreatsoulas, Peter C. Jurs, Stephen K. Durham
Publikováno v:
Chemical research in toxicology. 18(3)
Quinolone and quinoline are known to be liver carcinogens in rodents, and a number of their derivatives have been shown to exhibit mutagenicity in the Ames test, using Salmonella typhimurium strain TA 100 in the presence of S9. Both the carcinogenici
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::da87b3cf7499c00365f2c74f4cff4d25
https://pubmed.ncbi.nlm.nih.gov/15777083
https://pubmed.ncbi.nlm.nih.gov/15777083
Publikováno v:
Chemical research in toxicology. 16(6)
We report several binary classification models that directly link the genetic toxicity of a series of 140 thiophene derivatives with information derived from the compounds' molecular structure. Genetic toxicity was measured using an SOS Chromotest. I
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8f846d1059705803793d6c7632c45947
https://pubmed.ncbi.nlm.nih.gov/12807355
https://pubmed.ncbi.nlm.nih.gov/12807355
Publikováno v:
Current topics in medicinal chemistry. 1(4)
Computational toxicity modeling can have significant impact in the drug discovery process, especially when utilized as a sentinel filter for common drug safety liabilities, such as mutagenicity, carcinogenicity and teratogenicity. This review will fo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3d3beac83b2ef6c979a6f2e32c0e1a95
https://pubmed.ncbi.nlm.nih.gov/11899110
https://pubmed.ncbi.nlm.nih.gov/11899110