Contents

Current Computer-Aided Drug Design, Volume 10 - Number 3

Machine Learning in the Rational Design of Antimicrobial Peptides

, 10(3): 183 - 190

Paola Rondon-Villarreal, Daniel A. Sierra and Rodrigo Torres


DOI: 10.2174/1573409910666140624124807




Public Databases of Plant Natural Products for Computational Drug Discovery

, 10(3): 191 - 196

Chun-Wei Tung


DOI: 10.2174/1573409910666140414145934




Inhibitor and Substrate Binding by New Delhi metallo-beta-lactamase-1: A Molecular Dynamics Studies

, 10(3): 197 - 204

Yeng-Tseng Wang, Chi-Yu Lu, Tzyh-Chyuan Hour and Tian-Lu Cheng


DOI: 10.2174/1574886309666141126145225




Conformational Preference of Potassium Salts of N-Acylhydrazinecarbodithioates with Antifungal Activity. Combined Experimental and Theoretical Approach

, 10(3): 205 - 216

Agata Siwek, Tomasz Plech, Nazar Trotsko, Urszula Kosikowska, Anna Malm, Katarzyna Dzitko and Piotr Paneth


DOI: 10.2174/1573409910666140521152701




Ibalizumab-Human CD4 Receptor Interaction: Computational Alanine Scanning Molecular Dynamics Studies

, 10(3): 217 - 225

Zhi-Yuan Su


DOI: 10.2174/157340991003150302230124




Structural Characterization of Bacillus subtilis Membrane Protein Bmr: An In Silico Approach

, 10(3): 226 - 236

Amit Nargotra, Rukmankesh, Shakir Ali and Surrinder Koul


DOI: 10.2174/157340991003150302230455




More Effective DPP4 Inhibitors as Antidiabetics Based on Sitagliptin Applied QSAR and Clinical Methods

, 10(3): 237 - 249

Catalin Buiu, Speranta Avram, Daniel Duda-Seiman, Adina L. Milac, Corina Duda-Seiman, Liliana Pacureanu and Florin Borcan


DOI: 10.2174/157340991003150302230811




Molecular Factors Influencing the Affinity of Flavonoid Compounds on PGlycoprotein Efflux Transporter

, 10(3): 250 - 258

Rodolfo N. Vazquez, Alejandra B. Camargo, Eduardo J. Marchevsky and Juan M. Luco


DOI: 10.2174/157340991003150302231140




Prediction of Thrombin and Factor Xa Inhibitory Activity with Associative Neural Networks

, 10(3): 259 - 265

Vasyl Kovalishyn, Vsevolod Tanchuk, Iryna Kopernyk, Volodymyr Prokopenko and Larysa Metelytsia


DOI: 10.2174/157340991003150302231419




QSAR Models for the Reactivation of Sarin Inhibited Acetylcholinesterase by Quaternary Pyridinium Oximes Based on Monte Carlo Method

, 10(3): 266 - 273

Aleksandar M. Veselinovic, Jovana B. Veselinovic, Andrey A. Toropov, Alla P. Toropova and Goran M. Nikolic


DOI: 10.2174/1574886309666141126144848




3D QSAR Analysis of 2-(Substituted Aryl)-Thiazolidine-4-Carboxamides as Potent Antitubercular Agents

, 10(3): 274 - 281

Kurre Purna Nagasree, Muthyala Murali Krishna Kumar, Yejella Rajendra Prasad, Dharmarajan Sriram and Perumal Yogeeswari


DOI: 10.2174/1573409910666141121100515




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