Zobrazeno 1 - 9
of 9
pro vyhledávání: '"Farhad Soltanshahi"'
Autor:
Roman J. Dorfman, Victoria C. Francis, Bree L. Richey, Brian B. Masek, Stephan Nagy, Karen DuBrucq, David S. Baker, Farhad Soltanshahi
Publikováno v:
Journal of chemical information and modeling. 56(4)
We describe a "multistep reaction driven" evolutionary algorithm approach to de novo molecular design. Structures generated by the approach include a proposed synthesis path intended to aid the chemist in assessing the synthetic feasibility of the id
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::68cc713750f8f02056104fc731d261a5
https://pubmed.ncbi.nlm.nih.gov/27031173
https://pubmed.ncbi.nlm.nih.gov/27031173
Publikováno v:
Journal of Computer-Aided Molecular Design. 21:341-350
AllChem is a system that is intended to make practical the generation and searching of an unprecedentedly vast number ( approximately 10(20)) of synthetically accessible and medicinally relevant structures. Also, by providing possible synthetic route
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a6337f4611723e36147ac88ca2336102
https://doi.org/10.1007/s10822-006-9093-8
https://doi.org/10.1007/s10822-006-9093-8
Publikováno v:
Journal of Computer-Aided Molecular Design. 20:529-538
G-Protein coupled receptors (GPCRs) are important targets for drug discovery, and combinatorial chemistry is an important tool for pharmaceutical development. The absence of detailed structural information, however, limits the kinds of combinatorial
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::acb61de5cc0201c592747679fa54898e
https://doi.org/10.1007/s10822-006-9076-9
https://doi.org/10.1007/s10822-006-9076-9
Publikováno v:
Journal of Chemical Information and Computer Sciences. 43:829-836
Optimizable k-dissimilarity (OptiSim) selection entails drawing a series of subsamples of size k from a population and choosing the "best" candidate from each such subsample for inclusion in the selection set. By varying the size of the subsample, on
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1afdd9309848164cde718812c2f54491
https://doi.org/10.1021/ci025662h
https://doi.org/10.1021/ci025662h
Publikováno v:
Journal of Molecular Graphics and Modelling. 18:404-411
Substructural fingerprints have proven very useful for chemical library and diversity analysis, but their high dimensionality makes them poorly suited to principal components analysis and to standard nonlinear mapping methods. By using a combination
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::21edf957a67085164f1215db2cde648b
https://doi.org/10.1016/s1093-3263(00)00065-6
https://doi.org/10.1016/s1093-3263(00)00065-6
Autor:
Richard D. Cramer, Farhad Soltanshahi, Michael S. Lawless, David E. Patterson, Robert D. Clark
Publikováno v:
Journal of Chemical Information and Computer Sciences. 38:1010-1023
Virtual compound libraries, descriptions of all of the structures that might be produced by specified transformations involving specified reagents, are especially useful in molecular discovery when suitably fast and relevant searching techniques are
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f22d841e78071c2d4b8d108d6fcaa58e
https://doi.org/10.1021/ci9800209
https://doi.org/10.1021/ci9800209
Autor:
Gunther Stahl, Phillip Cruz, Richard D. Cramer, Farhad Soltanshahi, Brian Campbell, William C. Curtiss, Brian B. Masek
Publikováno v:
ChemInform. 40
Multiple R-groups (monovalent fragments) are implicitly accessible within most of the molecular structures that populate large structural databases. R-group searching would desirably consider pIC50 contribution forecasts as well as ligand similaritie
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5c78ea863f218ef284fcec653d235589
https://doi.org/10.1002/chin.200915217
https://doi.org/10.1002/chin.200915217
Autor:
William C. Curtiss, Richard D. Cramer, Brian B. Masek, Gunther Stahl, Phillip Cruz, Brian Campbell, Farhad Soltanshahi
Publikováno v:
Journal of chemical information and modeling. 48(11)
Multiple R-groups (monovalent fragments) are implicitly accessible within most of the molecular structures that populate large structural databases. R-group searching would desirably consider pIC50 contribution forecasts as well as ligand similaritie
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::369c7286f86ac179442b7d3745162d6a
https://pubmed.ncbi.nlm.nih.gov/18956863
https://pubmed.ncbi.nlm.nih.gov/18956863
Autor:
Richard D. Cramer, Phillip Cruz, Gunther Stahl, William C. Curtiss, Brian Campbell, Brian B. Masek, Farhad Soltanshahi
Publikováno v:
Journal of Chemical Information & Modeling; Nov2008, Vol. 48 Issue 11, p2180-2195, 16p