Results 41 to 50 of about 250,731 (245)
DOCKSTRING: Easy Molecular Docking Yields Better Benchmarks for Ligand Design [PDF]
Journal of Chemical Information and Modeling, 2021 The field of machine learning for drug discovery is witnessing an explosion of novel methods. These methods are often benchmarked on simple physicochemical properties such as solubility or general druglikeness, which can be readily computed.
Miguel Garc'ia-Orteg'on +5 more
semanticscholar +1 more source
Encounter complexes and dimensionality reduction in protein-protein association [PDF]
, 2014 An outstanding challenge has been to understand the mechanism whereby proteins associate. We report here the results of exhaustively sampling the conformational space in protein–protein association using a physics-based energy function.
Beglov, D. +9 more
core +2 more sources
International Journal of Molecular Sciences, 2023 The use of deer antlers dates back thousands of years in Chinese history. Deer antlers have antitumor, anti-inflammatory, and immunomodulatory properties and can be used in treating neurological diseases.
Lingyu Liu +5 more
semanticscholar +1 more source
Evaluation of a novel virtual screening strategy using receptor decoy binding sites [PDF]
, 2016 Virtual screening is used in biomedical research to predict the binding affinity of a large set of small organic molecules to protein receptor targets.
Kukol, A. +3 more
core +2 more sources
QSAR studies on Withanolide analogs for anticancer activity [PDF]
, 2011 Withanolides are a group of pharmacologically active compounds present in most prodigal amounts in roots and leaves of Withania somnifera (Indian ginseng), one of the most important medicinal plants of Indian systems of medicine.
Dharmendra Kumar Yadav +2 more
core +2 more sources
Indonesian Journal of Computational Biology (IJCB), 2023 Molecular docking interpretation is one of the crucial part before determining the result. Docking is commonly used to study the biomolecular interaction, usually for protein-ligand interaction, and to study about the molecular mechanism.
Umi Baroroh, S.Si., M.Biotek. +4 more
semanticscholar +1 more source
Journal of Molecular Structure, 2022 COVID-19 is a new infectious disease caused by SARS-COV-2 virus of the coronavirus Family. The identification of drugs against this serious infection is a significant requirement due to the rapid rise in the positive cases and deaths around the world ...
A. Belhassan +7 more
semanticscholar +1 more source
Langerin-Heparin Interaction: Two Binding Sites for Small and Large Ligands as revealed by a combination of NMR Spectroscopy and Cross-Linking Mapping Experiments [PDF]
, 2015 Langerin is a C-type lectin present on Langerhans cells that mediates capture of pathogens in a carbohydrate-dependent manner, leading to subsequent internalization and elimination in the cellular organelles called Birbeck granules.
Angulo, Jesus +9 more
core +7 more sources
Annals of Medicine, 2023 Purpose The aim of this study is to determine the effectiveness and reliability of adding traditional Chinese medicine (TCM) in the clinical intervention and explore mechanisms of action for chronic atrophic gastritis (CAG) through meta- and network ...
Jiao Weng +4 more
doaj +1 more source
International Journal of Molecular Sciences, 2021 Considering the current dramatic and fatal situation due to the high spreading of SARS-CoV-2 infection, there is an urgent unmet medical need to identify novel and effective approaches for prevention and treatment of Coronavirus disease (COVID 19) by re ...
R. Zrieq +11 more
semanticscholar +1 more source