Results 31 to 40 of about 6,028,998 (307)
HexServer : an FFT-based protein docking server powered by graphics processors [PDF]
, 2010 HexServer (http://hexserver.loria.fr/) is the first Fourier transform (FFT)-based protein docking server to be powered by graphics processors. Using two graphics processors simultaneously, a typical 6D docking run takes similar to 15 s, which is up to ...
Venkatraman, Vishwesh +5 more
core +1 more source
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
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 +3 more sources
A Molecular Docking and Dynamic Simulation Study for the Inhibition of Porcine Corona Virus: Drug Repurposing Approach [PDF]
, 2023 Severe acute respiratory syndrome (SARS) coronavirus-2 was declared as world pandemic by WHO in 2019. It has been spreading very rapidly around the world and responsible for various health issues.
Shweta, Mishra +3 more
core +2 more sources
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
Marine Drugs, 2021 Background: In the past decade, several antibodies directed against the PD-1/PD-L1 interaction have been approved. However, therapeutic antibodies also exhibit some shortcomings. Using small molecules to regulate the PD-1/PD-L1 pathway may be another way
Lianxiang Luo +3 more
doaj +1 more source
Docking and QSAR Studies of Camptothecin Derivatives as Inhibitor of DNA Topoisomerase-I [PDF]
, 2011 Camptothecin (CPT) is a cytotoxic quinoline alkaloid which inhibits the DNA enzyme Topoisomerase-I (Topo-I) and has shown remarkable anticancer activity in preliminary clinical trials. The major limitation is its low solubility and high adverse reaction.
Feroz Khan +5 more
core +1 more source
Conceptual Framework and Methodology for Analysing Previous Molecular Docking Results [PDF]
, 2019 Modern drug discovery relies on in-silico computational simulations such as molecular docking. Molecular docking models biochemical interactions to predict where and how two molecules would bind.
Temelkovski, D.
core +1 more source
Deep Learning Strategies for Enhanced Molecular Docking and Virtual Screening [PDF]
, 2023 Over the last few years, machine learning (ML) and deep learning (DL) have been revolutionising the computer-aided drug discovery landscape. With the recent availability of the so-called ultra-large virtual libraries (libraries with up to billions of ...
Eduardo, Krempser +4 more
core +1 more source
AMPA GluA2 subunit competitive inhibitors for PICK1 PDZ domain: Pharmacophore-based virtual screening, molecular docking, molecular dynamics simulation, and ADME studies [PDF]
, 2021 PICK1 (Protein interacting with C kinase-1) plays a key role in the regulation of intracellular trafficking of AMPA GluA2 subunit that is linked with synaptic plasticity. PICK1 is a scaffolding protein and binds numerous proteins through its PDZ domain.
Pravin B., Prajapati +3 more
core +1 more source