Zobrazeno 1 - 10
of 10
pro vyhledávání: '"Vincent J. van Geerestein"'
Publikováno v:
Journal of Chemical Information and Computer Sciences. 40:762-772
The selection of appropriate descriptors is an important step in the successful formulation of quantitative structure-activity relationships (QSARs). This paper compares a number of feature selection routines and mapping methods that are in current u
Autor:
Denis M. Bayada, Ronald M. A. Knegtel, Peter D. J. Grootenhuis, Richard A. Engh, Vincent J. van Geerestein, Wolfgang Von Der Saal
Publikováno v:
Journal of Computer-Aided Molecular Design. 13:167-183
A set of 32 known thrombin inhibitors representing different chemical classes has been used to evaluate the performance of two implementations of incremental construction algorithms for flexible molecular docking: DOCK 4.0 and FlexX 1.5. Both docking
Publikováno v:
Journal of Chemical Information and Computer Sciences. 39:1-10
It is now common practice in the pharmaceutical industry to use molecular diversity selection methods. With the advent of high throughput screening and combinatorial chemistry, compounds must be rationally selected from databases of hundreds of thous
Publikováno v:
ChemInform. 30
It is now common practice in the pharmaceutical industry to use molecular diversity selection methods. With the advent of high throughput screening and combinatorial chemistry, compounds must be rationally selected from databases of hundreds of thous
Publikováno v:
ChemInform. 31
Publikováno v:
ChemInform. 31
The selection of appropriate descriptors is an important step in the successful formulation of quantitative structure−activity relationships (QSARs). This paper compares a number of feature selection routines and mapping methods that are in current
Publikováno v:
Journal of Chemical Information and Computer Sciences. 32:607-616
Publikováno v:
Computer-Assisted Lead Finding and Optimization: Current Tools for Medicinal Chemistry
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ccece3e7aa08e59694ad70296ba490ed
https://doi.org/10.1002/9783906390406.ch10
https://doi.org/10.1002/9783906390406.ch10
Publikováno v:
Journal of chemical information and computer sciences. 40(2)
Using decision trees, a model to discriminate between potential drugs and nondrugs has been developed. Compounds from the Available Chemical Directory and the World Drug Index databases were used as training set; the molecular structures were represe
Autor:
Paul van der Sluis, Jan A. Kanters, Vincent J. van Geerestein, Carel W. Funke, Huub Kooijman, Jan Kelder, Jan Kroon
Publikováno v:
Journal of the Chemical Society, Perkin Transactions 2. :1581
The crystal and molecular structure of vecuronium bromide {1-[2β,3α,5α,16β,17β)-3,17-bis(acetyloxy)-2-(piperidin-1-yl)androstan-16-yl]-1-methylpiperidinium bromide}, a potent non-depolarizing neuromuscular blocking agent, has been determined by