Optimized hydrophobic interactions and hydrogen bonding at the target-ligand interface leads the pathways of drug-designing. [PDF]
PLoS ONE, 2010 Weak intermolecular interactions such as hydrogen bonding and hydrophobic interactions are key players in stabilizing energetically-favored ligands, in an open conformational environment of protein structures.
Rohan Patil +5 more
doaj +1 more source
High-throughput Binding Affinity Calculations at Extreme Scales [PDF]
, 2018 Resistance to chemotherapy and molecularly targeted therapies is a major factor in limiting the effectiveness of cancer treatment. In many cases, resistance can be linked to genetic changes in target proteins, either pre-existing or evolutionarily ...
Balasubramanian, Vivek +7 more
core +3 more sources
Journal of Cheminformatics, 2022 Motivation Drug-target binding affinity (DTA) reflects the strength of the drug-target interaction; therefore, predicting the DTA can considerably benefit drug discovery by narrowing the search space and pruning drug-target (DT) pairs with low binding ...
Junjie Wang +4 more
doaj +1 more source
Predicting kinase inhibitor resistance: Physics-based and data-driven approaches. [PDF]
, 2019 Resistance to small molecule drugs often emerges in cancer cells, viruses, and bacteria as a result of the evolutionary pressure exerted by the therapy.
Aldeghi, M., de Groot, B., Gapsys, V.
core +1 more source
Metabolites, 2022 Affinity selection-mass spectrometry (AS-MS) is a label-free binding assay system that uses UHPLC-MS size-based separation methods to separate target-compound complexes from unbound compounds, identify bound compounds, classify compound binding sites ...
Thabo Ramatapa +5 more
doaj +1 more source
Binding mode analyses of NAP derivatives as mu opioid receptor selective ligands through docking studies and molecular dynamics simulation [PDF]
, 2017 Mu opioid receptor selective antagonists are highly desirable because of their utility as pharmacological probes for receptor characterization and functional studies.
Wang, Huiqun +2 more
core +2 more sources
Evaluation and Characterization of Trk Kinase Inhibitors for the Treatment of Pain: Reliable Binding Affinity Predictions from Theory and Computation [PDF]
, 2017 Optimization of ligand binding affinity to the target protein of interest is a primary objective in small-molecule drug discovery. Until now, the prediction of binding affinities by computational methods has not been widely applied in the drug discovery ...
Bagal, SK +6 more
core +1 more source
Journal of Clinical Tuberculosis and Other Mycobacterial Diseases, 2021 Background: Mycobacterium tuberculosis protein target (DNA gyrase) is a type II topoisomerase target present in all bacteria. The enzyme comprises of two subunits A and B.
Gideon Adamu Shallangwa +1 more
doaj +1 more source
Target identification strategies in plant chemical biology [PDF]
, 2014 The current needs to understand gene function in plant biology increasingly require more dynamic and conditional approaches opposed to classic genetic strategies.
Dejonghe, Wim, Russinova, Eugenia
core +2 more sources
Probing the interaction of the diarylquinoline TMC207 with its target mycobacterial ATP synthase. [PDF]
PLoS ONE, 2011 Infections with Mycobacterium tuberculosis are substantially increasing on a worldwide scale and new antibiotics are urgently needed to combat concomitantly emerging drug-resistant mycobacterial strains.
Anna C Haagsma +6 more
doaj +1 more source