Now showing items 1-10 of 226
Applications of multi-target computer-aided methodologies in molecular design of CNS drugs
(Bentham Science Publishers B.V., 2018)
Computer-Aided Drug Design: An Overview
(Humana Press, 2018)
The term drug design describes the search of novel compounds with biological activity, on a systematic basis. In its most common form, it involves modification of a known active scaffold or linking known active scaffolds, ...
Computer-aided design of polymeric materials: Computational study for characterization of databases for prediction of mechanical properties under polydispersity
(Elsevier Science, 2019-08-15)
In Polymer Informatics, quantitative structure-property relationship (QSPR) modeling is an emerging approach for predicting relevant properties of polymers in the context of computer-aided design of industrial materials. ...
Computer-aided drug design against spike glycoprotein of SARS-CoV-2 to aid COVID-19 treatment
Background: SARS-CoV-2 has the Spike glycoprotein (S) which is crucial in attachment with host receptor and cell entry leading to COVID-19 infection. The current study was conducted to explore drugs against Receptor ...
Structure- and ligand-based drug design approaches for neglected tropical diseases
(INT UNION PURE APPLIED CHEMISTRYRES TRIANGLE PK, 2012)
Drug discovery has moved toward more rational strategies based on our increasing understanding of the fundamental principles of protein-ligand interactions. Structure( SBDD) and ligand-based drug design (LBDD) approaches ...
Docking, qm/mm, and molecular dynamics simulations of the hexose transporter from plasmodium falciparum (pfht)
(Universidade Federal de Minas GeraisBrasilFAR - DEPARTAMENTO DE PRODUTOS FARMACÊUTICOSUFMG, 2016-05)
Including toxicity and market availability in a Computer-Aided Molecular Design methodology
Advances in the understanding of natural phenomena and the exponential increase of computing power over the last years have made possible the solution of chemical product design problems using computational approaches. ...
Using Computer-aided Drug Design and Medicinal Chemistry Strategies in the Fight Against Diabetes
(ADENINE PRESS, 2011)
The aim of this work is to present a simple, practical and efficient protocol for drug design, in particular Diabetes, which includes selection of the illness, good choice of a target as well as a bioactive ligand and then ...