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Journal of Computer-Aided Molecular Design|February 14, 2020
Standard state free energies, not pKas, are ideal for describing small molecule protonation and tautomeric statesM R Gunner, Taichi Murakami, Ariën S Rustenburg, et al.Journal of Computer-Aided Molecular Design|February 29, 2020
Assessing the accuracy of octanol-water partition coefficient predictions in the SAMPL6 Part II log P ChallengeMehtap Işık, Teresa Danielle Bergazin, Thomas Fox, et al.Journal of Computer-Aided Molecular Design|February 1, 2020
Quantum chemical predictions of water-octanol partition coefficients applied to the SAMPL6 logP blind challengeMichael R Jones, Bernard R BrooksJournal of Computer-Aided Molecular Design|July 5, 2022
In silico identification and in vitro antiviral validation of potential inhibitors against Chikungunya virusJyoti Verma, Abdul Hasan, Sujatha Sunil, et al.Journal of Computer-Aided Molecular Design|January 15, 2014
Prediction of free energies of hydration with COSMO-RS on the SAMPL4 data setJens Reinisch, Andreas KlamtJournal of Computer-Aided Molecular Design|May 21, 2014
Design, synthesis and experimental validation of novel potential chemopreventive agents using random forest and support vector machine binary classifiersBrienne Sprague, Qian Shi, Marlene T Kim, et al.Journal of Computer-Aided Molecular Design|June 6, 2014
Ligand efficiency metrics considered harmfulPeter W Kenny, Andrei Leitão, Carlos A MontanariJournal of Computer-Aided Molecular Design|September 1, 1989
Theoretical studies of the mechanism of the action of the neurohypophyseal hormones. I. Molecular electrostatic potential (MEP) and molecular electrostatic field (MEF) maps of some vasopressin analoguesA Liwo, A Tempczyk, Z GrzonkaJournal of Computer-Aided Molecular Design|March 27, 2015
Statistical dictionaries for hypothetical in silico model of the early-stage intermediate in protein foldingBarbara Kalinowska, Piotr Fabian, Katarzyna Stąpor, et al.Journal of Computer-Aided Molecular Design|March 31, 2015
Computational and biophysical approaches to protein-protein interaction inhibition of Plasmodium falciparum AMA1/RON2 complexEmilie Pihan, Roberto F Delgadillo, Michelle L Tonkin, et al.Pageof 265