Results 81 to 90 of about 4,185,495 (377)

Review on the use of Molecular Docking as the First Line Tool in Drug Discovery and Development

Indian Journal of Pharmaceutical Sciences, 2022
Molecular docking has now become a novel approach for drug discovery in recent years. Computer-aided drug design is an area that is rapidly growing and has seen many successes. Many big pharmaceutical industries, academic resources and research personnel
R. Sahoo, S. Pattanaik, G. Pattnaik, S. Mallick, R. Mohapatra   +4 more
semanticscholar   +1 more source

Protein-Protein Docking with F2Dock 2.0 and GB-Rerank [PDF]

, 2013
Rezaul Chowdhury is with UT Austin; Muhibur Rasheed is with UT Austin; Maysam Moussalem is with UT Austin; Donald Keidel is with The Scripps Research Institute; Arthur Olson is with The Scripps Research Institute; Michel Sanner is with The Scripps ...
Bajaj, Chandrajit, Chowdhury, Rezaul, Keidel, Donald, Moussalem, Maysam, Olson, Arthur, Rasheed, Muhibur, Sanner, Michel   +6 more
core   +4 more sources

Molecular Docking for Predictive Toxicology

, 2018
Molecular docking is an in silico method widely applied in drug discovery programs to predict the binding mode of a given molecule interacting with a specific biological target. This computational technique is today emerging also in the field of predictive toxicology for regulatory purposes, being for instance successfully applied to develop ...
Trisciuzzi, Daniela, Alberga, Domenico, Leonetti, Francesco, Novellino, Ettore, Nicolotti, Orazio, Mangiatordi, Giuseppe F.   +5 more
openaire   +3 more sources

Sampling of conformational ensemble for virtual screening using molecular dynamics simulations and normal mode analysis [PDF]

, 2015
Aim: Molecular dynamics simulations and normal mode analysis are well-established approaches to generate receptor conformational ensembles (RCEs) for ligand docking and virtual screening.
David Perahia, Divij Goyal, Gautier Moroy, Karen Druart, Maria A Miteva, Miteva MA, Olivier Sperandio, Saurabh Khemka, Shakti Rielland, Trott O, Xu X   +10 more
core   +4 more sources

The benefits of in silico modeling to identify possible small-molecule drugs and their off-target interactions [PDF]

, 2018
Accepted for publication in a future issue of Future Medicinal Chemistry.The research into the use of small molecules as drugs continues to be a key driver in the development of molecular databases, computer-aided drug design software and collaborative ...
Blomberg N, Choi SH, Hastings J, Hirschey J, Mire Zloh, Stewart B Kirton, Wang X   +6 more
core   +2 more sources

Molecular docking study of some active principles from Silybum marianum, Chelidonium majus, ginkgo biloba, gelsemium sempervirens, Artemisia annua, and taraxacum officinale

Chemistry Journal of Moldova: General, Industrial and Ecological Chemistry
In this study, it was investigated by molecular docking, the interaction of fourteen natural compounds (artemisinin, bilobalide, bilobetin, chelerythrine, chelidonin, epicatechin, gelsemic acid, ginkgolide A, isosilybin, silicristin, silybin, taraxacin ...
Daniel Cord, Mirela Claudia Rimbu, Cristiana Tanase, Cristina Tablet, Gheorghe Duca   +4 more
doaj   +1 more source

Insights into PI3K/AKT signaling in B cell development and chronic lymphocytic leukemia

FEBS Letters, EarlyView.
This Review explores how the phosphoinositide 3‐kinase and protein kinase B pathway shapes B cell development and drives chronic lymphocytic leukemia, a common blood cancer. It examines how signaling levels affect disease progression, addresses treatment challenges, and introduces novel experimental strategies to improve therapies and patient outcomes.
Maike Buchner
wiley   +1 more source

Highly flexible protein-peptide docking using CABS-dock

, 2016
Protein-peptide molecular docking is a difficult modeling problem. It is even more challenging when significant conformational changes that may occur during the binding process need to be predicted.
Ciemny, Maciej Pawel, Kmiecik, Sebastian, Kolinski, Andrzej, Kozak, Konrad Jakub, Kurcinski, Mateusz   +4 more
core   +1 more source

The cytoskeletal control of B cell receptor and integrin signaling in normal B cells and chronic lymphocytic leukemia

FEBS Letters, EarlyView.
In lymphoid organs, antigen recognition and B cell receptor signaling rely on integrins and the cytoskeleton. Integrins act as mechanoreceptors, couple B cell receptor activation to cytoskeletal remodeling, and support immune synapse formation as well as antigen extraction.
Abhishek Pethe, Tanja Nicole Hartmann
wiley   +1 more source

Evolutionary Multi-Objective Design of SARS-CoV-2 Protease Inhibitor Candidates

, 2020
Computational drug design based on artificial intelligence is an emerging research area. At the time of writing this paper, the world suffers from an outbreak of the coronavirus SARS-CoV-2.
A Alhossary, CA Lipinski, CA Nicolaou, D Douguet, D Weininger, E van der Horst, E Zitzler, GR Bickerton, H Nguyen, HG Beyer, K Deb, L Zhang, N Brown, N Brown, O Trott, P Ertl, P Ertl, RF de Freitas, RV Devi, SCH Pegg, SS Kaplan, T Gaillard, T Krause, TT Wager, W Dai   +24 more
core   +1 more source