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Journal of Computer-Aided Molecular Design|August 3, 2016
The importance of protonation and tautomerization in relative binding affinity prediction: a comparison of AMBER TI and Schrödinger FEPYuan Hu, Brad Sherborne, Tai-Sung Lee, et al.Journal of Computer-Aided Molecular Design|July 21, 2016
Drug search for leishmaniasis: a virtual screening approach by grid computingRodrigo Ochoa, Stanley J Watowich, Andrés Flórez, et al.Journal of Computer-Aided Molecular Design|December 31, 1997
Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexesM D Eldridge, C W Murray, T R Auton, et al.Journal of Computer-Aided Molecular Design|December 31, 1997
Heuristic lipophilicity potential for computer-aided rational drug designQ Du, G A Arteca, P G MezeyJournal of Computer-Aided Molecular Design|March 10, 1998
Design of stapled DNA-minor-groove-binding molecules with a mutable atom simulated annealing methodW L Walker, M L Kopka, R E Dickerson, et al.Journal of Computer-Aided Molecular Design|March 10, 1998
Comparative receptor mapping of serotoninergic 5-HT3 and 5-HT4 binding sitesM L López-Rodríguez, M J Morcillo, B Benhamú, et al.Journal of Computer-Aided Molecular Design|August 12, 2016
Discovery of DNA dyes Hoechst 34580 and 33342 as good candidates for inhibiting amyloid beta formation: in silico and in vitro studyNguyen Quoc Thai, Ning-Hsuan Tseng, Mui Thi Vu, et al.Journal of Computer-Aided Molecular Design|May 7, 1998
Protein secondary structure templates derived from bioactive natural products. Combinatorial chemistry meets structure-based designG Müller, H GieraJournal of Computer-Aided Molecular Design|May 7, 1998
Charge distribution from a simple molecular orbital type calculation and non-bonding interaction terms in the force field MABP R GerberJournal of Computer-Aided Molecular Design|July 22, 2015
Vascular endothelial growth factor receptor-2 (VEGFR-2) inhibitors: development and validation of predictive 3-D QSAR models through extensive ligand- and structure-based approachesRino Ragno, Flavio Ballante, Adele Pirolli, et al.Pageof 265