Results 41 to 50 of about 629,692 (340)
Graphics processing unit accelerated coarse-grained protein-protein docking [PDF]
, 2011 Includes abstract.Includes bibliographical references (leaves [187]-202).In this work, we describe a Graphics processing unit (GPU) implementation of the Kim-Hummer coarse-grained model for protein docking simulations, using a Replica Exchange Monte ...
Tunbridge, Ian William
core +1 more source
GNINA 1.3: the next increment in molecular docking with deep learning
Journal of CheminformaticsComputer-aided drug design has the potential to significantly reduce the astronomical costs of drug development, and molecular docking plays a prominent role in this process.
Andrew T. McNutt +4 more
semanticscholar +1 more source
In Silico Approach for Identification of PI3K/mTOR Dual Inhibitors for Multiple Myeloma Treatment
European Journal of Biology, 2023 Objective: Multiple myeloma is a hematologic malignancy in which targeting phosphoinositide 3 kinase (PI3K) and/or the mammalian target of rapamycin (mTOR) individually has been shown to have anti-proliferative effects, however, inhibiting both proteins ...
İlke Maşalacı +4 more
doaj +1 more source
A practical guide to large-scale docking
Nature Protocols, 2021 Structure-based docking screens of large compound libraries have become common in early drug and probe discovery. As computer efficiency has improved and compound libraries have grown, the ability to screen hundreds of millions, and even billions, of ...
B. J. Bender +10 more
semanticscholar +1 more source
Molecular Docking: Shifting Paradigms in Drug Discovery
International Journal of Molecular Sciences, 2019 Molecular docking is an established in silico structure-based method widely used in drug discovery. Docking enables the identification of novel compounds of therapeutic interest, predicting ligand-target interactions at a molecular level, or delineating ...
Luca Pinzi, G. Rastelli
semanticscholar +1 more source
Structural insights and therapeutic targets in Acinetobacter baumannii capsule biosynthesis
FEBS Letters, EarlyView.Hypervirulent KL49 A. baumannii's capsular polysaccharide contains the nonulosonic acid 8‐epi‐Leg5,7Ac2, synthesized by epimerization via ElaA, ElaB, and ElaC. Crystal structures of ElaA, ElaB, and ElaC reveal their role in CMP‐Leg5,7Ac2 synthesis and regioselective C8 epimerization.
Woo Cheol Lee +7 more
wiley +1 more source
Nucleic Acids ResearchDrug discovery aims to identify potential therapeutic compounds capable of modulating the activity of specific biological targets. Molecular docking can efficiently support this process by predicting binding interactions between small molecules and ...
Marine Bugnon +6 more
semanticscholar +1 more source
Efficient Exploration of Chemical Space with Docking and Deep Learning.
Journal of Chemical Theory and Computation, 2021 With the advent of make-on-demand commercial libraries, the number of purchasable compounds available for virtual screening and assay has grown explosively in recent years, with several libraries eclipsing one billion compounds.
Y. Yang +6 more
semanticscholar +1 more source
Reconstructing enzyme evolution by protein engineering
FEBS Letters, EarlyView.Natural enzyme evolution can be retraced by protein engineering methods such as directed evolution, rational design, and ancestral sequence reconstruction. These approaches reveal how enzymes emerged from ligand‐binding scaffolds, developed varying substrate preferences, formed oligomeric complexes, adapted to environmental changes, and evolved novel ...
Lukas Drexler +2 more
wiley +1 more source
Optimal control and guidance of homing and docking tasks using an autonomous underwater vehicle
, 2007 In this paper, the simulation results of a control and guidance strategy for homing and docking tasks using an autonomousunderwater vehicle are presented.
Jantapremjit, Pakpong, Wilson, P. A.
core +1 more source