Zobrazeno 1 - 10
of 63
pro vyhledávání: '"W. TODD WIPKE"'
Autor:
W. Todd Wipke, Brian B. Goldman
Publikováno v:
Proteins: Structure, Function, and Genetics. 38:79-94
We present a new shape-based polynomial time algorithm for the rapid docking of rigid ligands into their macromolecular receptors. The method exploits molecular surface complementarity existing between a putative ligand and its receptor protein. Mole
Autor:
Bakthan Singaram, Terry J. Rettenmaier, W. Todd Wipke, Rachel Snelling, Whitney Bryks, Jesse Banwell, Jacob W. Clary
Publikováno v:
The Journal of organic chemistry. 76(23)
Grignard reagents (aliphatic, aromatic, heteroaromatic, vinyl, or allylic) react with 1 equiv of 4,4,5,5-tetramethyl-1,3,2-dioxaborolane (pinacolborane, PinBH) at ambient temperature in tetrahydrofuran (THF) to afford the corresponding pinacolboronat
Autor:
Brian B. Goldman, W. Todd Wipke
Publikováno v:
ChemInform. 31
Publikováno v:
Tetrahedron Computer Methodology. 3:653-664
The MACCS-3D program was developed to provide a three-dimensional (3D) structural database system for structure, substructure, geometric, and data searching purposes. Applications of the program include discovery of new drugs and agrochemicals to fit
Publikováno v:
Tetrahedron Computer Methodology. 3:359-375
SECS (Simulation and Evaluation of Chemical Synthesis) is a retrosynthetic organic synthesis design program. Building a large knowledge base is required in order to solve important synthesis problems in industry. We developed a method that automatica
Autor:
George Vladutz, W. Todd Wipke
Publikováno v:
Tetrahedron Computer Methodology. 3:83-107
Previous work on reaction similarity was based on co-occurence of structural and reaction center keys between reactions in computer-readable databases of reactions. This work demonstrates that similar reactions can be found, even though they are not
Publikováno v:
Progress in Physical Organic Chemistry, Volume 13
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7f7a667bd6606209b47d2d3b0272237c
https://doi.org/10.1002/9780470171929.ch2
https://doi.org/10.1002/9780470171929.ch2
Autor:
Brian B. Goldman and, W. Todd Wipke
Publikováno v:
Journal of chemical information and computer sciences. 40(3)
In this paper, we present a novel approach to shape-based molecular similarity searching. The method that we introduce is able to superimpose dissimilar molecules by using geometrically invariant molecular surface descriptors. The shape descriptors a
Publikováno v:
ACS Symposium Series ISBN: 9780841236035
Rational Drug Design: Novel Methodology and Practical Applications
Rational Drug Design: Novel Methodology and Practical Applications
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::433ad2f5e0b5b7743fc24d851716b754
https://doi.org/10.1021/bk-1999-0719.ch016
https://doi.org/10.1021/bk-1999-0719.ch016
Autor:
W. Todd Wipke
Publisher Summary The chapter discusses word processors devoted to scientific publishing. The scientific publication process is essential for communication of research results. Chemists, particularly those involved with computers, welcomed the opport
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b67d58518b4a8718b5c564d3c543e3d9
https://doi.org/10.1016/s0922-3487(08)70030-3
https://doi.org/10.1016/s0922-3487(08)70030-3