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  • Book
    edited by Mohini Gore, Umesh B. Jagtap.
    Digital : Springer2018
    Computer-aided drug design : an overview / Alan Talevi -- Prediction of human drug targets and their interactions using machine learning methods : current and future perspectives / Abhigyan Nath, Priyanka Kumari, and Radha Chaube -- Practices in molecular docking and structure-based virtual screening / Ricardo N. dos Santos, Leonardo G. Ferreira, and Adriano D. Andricopulo -- Phylogenetic and other conservation-based approaches to predict protein functional sites / Heval Atas, Nurcan Tuncbag, and Tunca Dogan -- De novo design of ligands using computational methods / Venkatesan Suryanarayanan, Umesh Panwar, Ishwar Chandra, and Sanjeev Kumar Singh -- Molecular dynamics simulation and prediction of druggable binding sites / Tianhua Feng and Khaled Barakat -- Virtual ligand screening using PL-PatchSurfer2, a molecular surface-based protein-ligand docking method / Woong-Hee Shin and Daisuke Kihara -- Fragment-based ligand designing / Shashank P. Katiyar, Vidhi Malik, Anjani Kumari, Kamya Singh, and Durai Sundar -- Molecular dynamics as a tool for virtual ligand screening / Gregory Menchon, Laurent Maveyraud, and Georges Czaplicki -- Building molecular interaction networks from microarray data for drug target screening / Sze Chung Yuen, Hongmei Zhu, and Siu-wai Leung -- Absolute alchemical free energy calculations for ligand binding : a beginner's guide / Matteo Aldeghi, Joseph P. Bluck, and Philip C. Biggin -- Evaluation of protein-ligand docking by cyscore / Yang Cao, Wentao Dai, and Zhichao Miao -- Molecular dynamics simulations of protein-drug complexes : a computational protocol for investigating the interactions of small-molecule therapeutics with biological targets and biosensors / Jodi A. Hadden and Juan R. Perilla -- Prediction and optimization of pharmacokinetic and toxicity properties of the ligand / Douglas E. V. Pires, Lisa M. Kaminskas, and David B. Ascher -- Protein-protein docking in drug design and discovery / Agnieszka A. Kaczor, Damian Bartuzi, Tomasz Maciej Stepniewski, Dariusz Matosiuk, and Jana Selent -- Automated inference of chemical discriminants of biological activity / Sebastian Raschka, Anne M. Scott, Mar Huertas, Weiming Li, and Leslie A. Kuhn -- Computational exploration of conformational transitions in protein drug targets / Benjamin P. Cossins, Alastair D. G. Lawson, and Jiye Shi -- Applications of the NRGsuite and the molecular docking software FlexAID in computational drug discovery and design / Louis-Philippe Morency, Francis Gaudreault, and Rafael Najmanovich -- Calculation of thermodynamic properties of bound water molecules / Ying Yang, Amr H. A. Abdallah, and Markus A. Lill -- Enhanced molecular dynamics methods applied to drug design projects / Sonia Ziada, Abdennour Braka, Julien Diharce, Samia Aci-Seche, and Pascal Bonnet -- AGGRESCAN3D : toward the prediction of the aggregation propensities of protein structures / Jordi Pujols, Samuel Pena-Diaz, and Salvador Ventura -- Computational analysis of solvent inclusion in docking studies of protein-glycosaminoglycan systems / Sergey A. Samsonov -- Understanding G protein-coupled receptor allostery via molecular dynamics simulations : implications for drug discovery / Shaherin Basith, Yoonji Lee, and Sun Choi -- Identification of potential microRNA biomarkers by meta-analysis / Hongmei Zhu and Siu-wai Leung.