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Combining Docking and Molecular Dynamic Simulations in Drug Design
ChemInform, 2006 AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Alonso, Hernan +2 more
openaire +5 more sources
Molecules, 2023 Coffee became a beverage that was in demand in the world and consequently produced millions of tons of coffee byproducts namely coffee silverskin (CS).
Clarin Hayes +12 more
doaj +1 more source
A Novel Scoring Based Distributed Protein Docking Application to Improve Enrichment [PDF]
, 2015 Molecular docking is a computational technique which predicts the binding energy and the preferred binding mode of a ligand to a protein target. Virtual screening is a tool which uses docking to investigate large chemical libraries to identify ligands ...
Merrill, Stephen +4 more
core +2 more sources
Non-bisphosphonate inhibitors of isoprenoid biosynthesis identified via computer-aided drug design. [PDF]
, 2011 The relaxed complex scheme, a virtual-screening methodology that accounts for protein receptor flexibility, was used to identify a low-micromolar, non-bisphosphonate inhibitor of farnesyl diphosphate synthase.
Cao, Rong +7 more
core +2 more sources
Drug Target Insights, 2017 Dengue fever is still a major threat worldwide, approximately threatening two-fifths of the world’s population in tropical and subtropical countries. Nonstructural protein 5 (NS5) methyltransferase enzyme plays a vital role in the process of messenger ...
Usman Sumo Friend Tambunan +6 more
doaj +1 more source
Pyrone-based inhibitors of metalloproteinase types 2 and 3 may work as conformation-selective inhibitors. [PDF]
, 2011 Matrix metalloproteinases are zinc-containing enzymes capable of degrading all components of the extracellular matrix. Owing to their role in human disease, matrix metalloproteinase have been the subject of extensive study.
de Oliveira, César AF +2 more
core +1 more source
Deep Learning Model of Dock by Dock Process Significantly Accelerate the Process of Docking-based Virtual Screening [PDF]
arXiv, 2021 Docking-based virtual screening (VS process) selects ligands with potential pharmacological activities from millions of molecules using computational docking methods, which greatly could reduce the number of compounds for experimental screening, shorten the research period and save the research cost.
arxiv
A real-time proximity querying algorithm for haptic-based molecular docking [PDF]
, 2014 Intermolecular binding underlies every metabolic and regulatory processes of the cell, and the therapeutic and pharmacological properties of drugs.
Bayazit +44 more
core +1 more source
Journal of Algorithms & Computational Technology, 2019 The main objective of molecular docking is to find a model of interaction between a protein and ligand with a minimum binding energy. This process is driven by intricate algorithms and scoring functions.
Yi Fu, Juan Mei, Ji Zhao
doaj +1 more source
DOCKSTRING: easy molecular docking yields better benchmarks for ligand design [PDF]
arXiv, 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. However, these properties are poor representatives of objective functions in drug design, mainly because they do
arxiv