GAPDOCK: A genetic algorithm approach to protein docking in CAPRI round 1 [PDF]
, 2003 As part of the first Critical Assessment of PRotein Interactions, round 1, we predict the structure of two protein-protein complexes, by using a genetic algorithm, GAPDOCK, in combination with surface complementarity, buried surface area, biochemical ...
Bailey +17 more
core +1 more source
An accurate and universal protein-small molecule batch docking solution using Autodock Vina
Results in Engineering, 2023 As an important theoretical computation method in computer-aided drug design, molecular docking has significantly shifted the paradigm of drug discovery.
Xinhao Che, Qilei Liu, Lei Zhang
doaj
Journal of Molecular Docking, 2021 The severe acute respiratory syndrome coronavirus 2, known as COVID-19, has been hideously increased worldwide. The disease began in Wuhan, China, around December 2019, then spread to most countries.
Israa Mohamed Shamkh +3 more
doaj +1 more source
Pharmacokinetics and drug-likeness of antidiabetic flavonoids: Molecular docking and DFT study
PLoS ONE, 2021 Computer aided toxicity and pharmacokinetic prediction studies attracted the attention of pharmaceutical industries as an alternative means to predict potential drug candidates.
Mamaru Bitew +5 more
semanticscholar +1 more source
Disruption of SETD3‐mediated histidine‐73 methylation by the BWCFF‐associated β‐actin G74S mutation
FEBS Letters, EarlyView.The β‐actin G74S mutation causes altered interaction of actin with SETD3, reducing histidine‐73 methylation efficiency and forming two distinct actin variants. The variable ratio of these variants across cell types and developmental stages contributes to tissue‐specific phenotypical changes. This imbalance may impair actin dynamics and mechanosensitive
Anja Marquardt +8 more
wiley +1 more source
Molecular Docking Sianidin dan Peonidin sebagai Antiinflamasi pada Aterosklerosis secara In Silico [PDF]
, 2018 Atherosclerosis is a chronic inflammatory disease that begins with endothelial dysfunction resulting in plaque growth in the inner walls of the arteries.
Saputra, D. P. (Diajeng) +1 more
core
New Approach to create an Effective Natural Treatments of Infections caused by Human Papillomavirus
Journal of Molecular Docking, 2021 Human Papillomavirus (HPV) has a double-stranded DNA (dsDNA) genome. Infections, mainly sexually transmitted, usually resolve spontaneously. However, if the infection persists over time, lesions of the skin and mucous membranes tend to appear, notably ...
Momir Dunjic +8 more
doaj +1 more source
AMDock: a versatile graphical tool for assisting molecular docking with Autodock Vina and Autodock4
Biology Direct, 2020 AMDock (Assisted Molecular Docking) is a user-friendly graphical tool to assist in the docking of protein-ligand complexes using Autodock Vina and AutoDock4, including the option of using the Autodock4Zn force field for metalloproteins. AMDock integrates
Mario S. Valdés-Tresanco +3 more
semanticscholar +1 more source
Exploring lipid diversity and minimalism to define membrane requirements for synthetic cells
FEBS Letters, EarlyView.Designing the lipid membrane of synthetic cells is a complex task, in which its various roles (among them solute transport, membrane protein support, and self‐replication) should all be integrated. In this review, we report the latest top‐down and bottom‐up advances and discuss compatibility and complexity issues of current engineering approaches ...
Sergiy Gan +2 more
wiley +1 more source
Docking-based virtual screening of known drugs against murE of Mycobacterium tuberculosis towards repurposing for TB. [PDF]
, 2016 Repurposing has gained momentum globally and become an alternative avenue for drug discovery because of its better success rate, and reduced cost, time and issues related to safety than the conventional drug discovery process.
Brindha, Sridharan +4 more
core +1 more source