Zobrazeno 1 - 10
of 19
pro vyhledávání: '"H. O. Villar"'
Publikováno v:
Chinese Journal of Chemistry. 10:107-116
An extremely simple formula to estimate the heat of formation of complexes between an ion and a polar molecule or between highly polar systems is presented. The formula is entirely electrostatic and the expression used is verified by means of perturb
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e263027f70903d4b090ab7122faafd98
https://doi.org/10.1002/cjoc.19920100202
https://doi.org/10.1002/cjoc.19920100202
Autor:
Gilda H. Loew, H. O. Villar
Publikováno v:
International Journal of Quantum Chemistry. 36:261-271
Ten derivatives of {beta}-carbolines with known affinities to the GABA{sub A}/BDZ (benzodiazepine) receptor were studied using the Am 1 and MNDO/H Semiempirical techniques to identify and characterize molecular modulators of receptor recognition. Ste
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::457875a20a42aac5b86fab01dca2cb47
https://doi.org/10.1002/qua.560360720
https://doi.org/10.1002/qua.560360720
Autor:
H O, Villar, R T, Koehler
Publikováno v:
Molecular diversity. 5(1)
Different representations of molecules, based on distinct sets of properties can yield different perspectives of the issues involved in library design. In particular, different chemical representations can give rise to very different estimates of req
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::6e40bfb2fffeff61aa98a4de448ec511
https://pubmed.ncbi.nlm.nih.gov/11383488
https://pubmed.ncbi.nlm.nih.gov/11383488
Publikováno v:
Journal of computer-aided molecular design. 15(4)
Compounds that bind with significant affinity to the opioid receptor types, delta, mu, and kappa, with different combinations of activation and inhibition at these three receptors could be promising behaviorally selective agents. Working on this hypo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::dfc5ee5b1285238c230b7f0c9184ee77
https://pubmed.ncbi.nlm.nih.gov/11349813
https://pubmed.ncbi.nlm.nih.gov/11349813
Publikováno v:
Bioorganicmedicinal chemistry. 9(1)
Identification of the molecular determinants of recognition common to all three opioid receptors embedded in a single three-dimensional (3D) non-specific recognition pharmacophore has been carried out. The working hypothesis that underlies the comput
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::3cd505370c86dfa352ef4c002316c66d
https://pubmed.ncbi.nlm.nih.gov/11197347
https://pubmed.ncbi.nlm.nih.gov/11197347
Autor:
R T, Koehler, H O, Villar
Publikováno v:
Journal of computer-aided molecular design. 14(1)
This report describes the existence of statistical relationships among scores computed with the DOCK program for a library of small molecules and a panel of protein binding sites. Multivariate relationships are observed in docking scores computed for
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::fcbab5c82db2d99a5b2dfd2d05f176d6
https://pubmed.ncbi.nlm.nih.gov/10702923
https://pubmed.ncbi.nlm.nih.gov/10702923
Autor:
H O, Villar, R T, Koehler
Publikováno v:
Biopolymers. 53(3)
An analysis of amino acid composition of small, naturally occurring peptides ranging in size from 3 to 50 residues has been carried out. The purpose of the study is to determine whether differential trends in amino acid usage exist for small peptides
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::4b0e67c1733258b35c100203b4dc3c79
https://pubmed.ncbi.nlm.nih.gov/10679627
https://pubmed.ncbi.nlm.nih.gov/10679627
Investigation of classification methods for the prediction of activity in diverse chemical libraries
Autor:
S L, Dixon, H O, Villar
Publikováno v:
Journal of computer-aided molecular design. 13(5)
Classification methods based on linear discriminant analysis, recursive partitioning, and hierarchical agglomerative clustering are examined for their ability to separate active and inactive compounds in a diverse chemical database. Topology-based de
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::530af00d77a64d79d413c270f148dd84
https://pubmed.ncbi.nlm.nih.gov/10483533
https://pubmed.ncbi.nlm.nih.gov/10483533
Autor:
S L, Dixon, H O, Villar
Publikováno v:
Journal of chemical information and computer sciences. 38(6)
The Similarity Principle provides the conceptual framework behind most modern approaches to library sampling and design. However, it is often the case that compounds which appear to be very similar structurally may in fact exhibit quite different act
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::04f294044df02fe56eb6fc46e700aec9
https://pubmed.ncbi.nlm.nih.gov/9845969
https://pubmed.ncbi.nlm.nih.gov/9845969
Publikováno v:
Proteins. 28(2)
Glutathione S-transferases (GST, E.C.2.5.1.18) comprise a family of detoxification enzymes. Elevated levels of specific GST isozymes in tumor cells are thought responsible for resistance to chemotherapeutics, which renders selective GST inhibitors po
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::6e204ae2924805d45386259face9de8a
https://pubmed.ncbi.nlm.nih.gov/9188738
https://pubmed.ncbi.nlm.nih.gov/9188738