Results 341 to 350 of about 5,785,146 (400)

Drug Discovery

Current Pharmaceutical Design, 2022

openaire   +3 more sources

Applications of machine learning in drug discovery and development

Nature Reviews Drug Discovery, 2019
Paul Czodrowski, Jessica Vamathevan, Ian Dunham   +2 more
exaly   +2 more sources

LigPlot+: Multiple Ligand-Protein Interaction Diagrams for Drug Discovery

Journal of Chemical Information and Modeling, 2011
We describe a graphical system for automatically generating multiple 2D diagrams of ligand-protein interactions from 3D coordinates. The diagrams portray the hydrogen-bond interaction patterns and hydrophobic contacts between the ligand(s) and the main ...
R. Laskowski, M. Swindells
semanticscholar   +1 more source

Phosphoproteomics in drug discovery

Drug Discovery Today, 2014
Several important aspects of the drug discovery process, including target identification, mechanism of action determination and biomarker identification as well as drug repositioning, require complete understanding of the effects of drugs on protein phosphorylation in relevant biological systems.
Melody K. Morris, An Chi, Ioannis N. Melas, Leonidas G. Alexopoulos   +3 more
openaire   +3 more sources

Pushing the boundaries of molecular representation for drug discovery with graph attention mechanism.

Journal of Medicinal Chemistry, 2020
Hunting for chemicals with favourable pharmacological, toxicological and pharmacokinetic properties remains a formidable challenge for drug discovery. Deep learning provides us with powerful tools to build predictive models that are appropriate for the ...
Zhaoping Xiong, Dingyan Wang, Xiaohong Liu, Feisheng Zhong, X. Wan, Xutong Li, Zhaojun Li, Xiaomin Luo, Kaixian Chen, Hualiang Jiang, M. Zheng   +10 more
semanticscholar   +1 more source

The Dynamics of Drug Discovery

Current Topics in Medicinal Chemistry, 2015
Proteins are not static objects. To carry out their functions in the cells and participate in biochemical interaction networks, proteins have to explore different conformational substates, which favor the adaptation to different partners and ultimately allow them to respond to changes in the environment.
Moroni Elisabetta, Paladino Antonella, Colombo Giorgio   +2 more
openaire   +6 more sources

Molecular Docking: Principles, Advances, and its Applications in Drug Discovery

Letters in Drug Design & Discovery, 2022
Molecular docking is a structure-based computational method that generates the binding pose and affinity between ligands and targets. There are many powerful docking programs. However, there is no single program that is suitable for every system. Hence,
M. T. Muhammed, Esin Aki-Yalcin
semanticscholar   +1 more source

Chronicles in Drug Discovery

Drug News & Perspectives, 2005
New brief reports this month describe five timely topics: IDO inhibitors have demonstrated antitumor properties by increasing immune response to tumors and improving chemotherapy effectiveness. One of the current therapeutic efforts for Alzheimer's disease is directed towards blocking the gamma-secretase activity, thus reducing amyloid-beta production.
V Khurdayan, M Cullell-Young
openaire   +3 more sources

Drug Discovery and Gene Discovery

2001
Traditional medical therapy relies on small-molecule drugs as therapeutic agents. These compounds are obtained either by serendipity, or by screens of natural products such as those produced by plants and fungi, or, more recently, by screens of synthetic combinatorial chemical libraries.
Alexander Kamb, Mahendra S. Rao
openaire   +2 more sources

Drug Discovery Today

Current Topics in Medicinal Chemistry, 2003
In recent years, tools for the development of new drugs have been dramatically improved. These include genomic and proteomic research, numerous biophysical methods, combinatorial chemistry and screening technologies. In addition, early ADMET studies are employed in order to significantly reduce the failure rate in the development of drug candidates. As
Hartmuth C. Kolb, Oliver Schwardt, Beat Ernst   +2 more
openaire   +3 more sources