Results 21 to 30 of about 46,324 (245)

AutoDock-SS: AutoDock for Multiconformational Ligand-based Virtual Screening [PDF]

, 2023
Ligand-based virtual screening (LBVS) is widely employed in drug discovery to identify potential leads when the crystallographic structure of the target protein remains unknown.
Huda, Khalaf, Vincent, Blay-Roger, Douglas R, Houston, Boyang, Ni, Haoying, Wang   +4 more
core   +1 more source

Performance evaluation of flexible macrocycle docking in AutoDock

QRB Discovery, 2022
Macrocycles represent an important class of ligands, both in natural products and designed drugs. In drug design, macrocyclizations can impart specific ligand conformations and contribute to passive permeation by encouraging intramolecular H-bonds ...
Matthew Holcomb, Diogo Santos-Martins, Andreas F. Tillack, Stefano Forli   +3 more
doaj   +1 more source

Software pipeline for predicting and analyzing the structure of the receptor–ligand

Учёные записки Казанского университета: Серия Физико-математические науки, 2022
It is of fundamental importance in pharmacology and theoretical biology to analyze the binding of ligands to receptors. A better understanding of this process and its outcomes can help predict the following: how the protein interacts with ligands ...
A.S. Kozlova, A.R. Mukhametgalieva, A.N. Fattakhova, N.I. Akberova   +3 more
doaj   +1 more source

Pharmacophore Mapping Approach for Drug Target Identification: A Chemical Synthesis and in Silico Study on Novel Thiadiazole Compounds [PDF]

Journal of Clinical and Diagnostic Research, 2017
Introduction: Compounds containing thiadiazole moiety are cognized to possess with variety of clinical and therapeutic activity. Finding a suitable drug target for newly synthesized compounds remain a major bottle neck in current high throughout ...
Rohan J. Meshram, Vijay B. Baladhye, Rajesh N. Gacche, Bhausaheb K. Karale, Rajendra B. Gaikar   +4 more
doaj   +1 more source

Orpowell/autodock-vina-automator:

, 2021
The first(ish) official release of Autodock Vina ...
Oliver Powell
core   +1 more source

Orpowell/autodock-vina-automator: v1.0.0

, 2021
The first official release of the AutoDock Vina ...
Oliver Powell
core   +1 more source

VIRTUAL SCREENING OF BETA-SECRETASE 1 (BACE1) INHIBITORS IN THE INDONESIAN HERBAL DATABASE AS USING AUTODOCK AND AUTODOCK VINA [PDF]

, 2017
  Objective: Alzheimer\u27s is a neurodegenerative disease caused by the accumulation of senile plaque in the brain that affects neuronal system leading to a less sensitive cellular response from neurons. Previous research has found that beta-secretase
Yanuar, Arry, Riadhi, Rezi, Tanisa, Asti Anna   +2 more
core   +3 more sources

MAGI-Dock: a PyMOL companion to Autodock Vina [PDF]

, 2023
– Molecular docking simulation of small molecule drugs to macromolecules is valuable in structural biology and medicinal chemistry research. Its spread is supported by freely available software and databases.
Kaftalli, J, Marceddu, G, Cristoni, S, Bertelli, M, Bernini, A, Bonetti, G   +5 more
core   +1 more source

Study of the IL-4 and IL-4δ2 interaction with the IL-4R receptors of the I and II types in silico and the effect on the functional activity of mononuclear cells in vitro

Бюллетень сибирской медицины, 2010
Alternatively spliced interleukins are very actively studied over the last years. Splice form of IL-4 — IL-4δ2 has antagonistic effects to its full form on proliferative activity of human mononuclear blood cells and their IL-6 production.
K. V. Goremykin, A. N. Silkov, B. V. Shilov, V. Yu. Serebrov, A. E. Sazonov, S. V. Sennikov   +5 more
doaj   +1 more source

Molecular Docking of Fisetin as a Multi-target drug in the treatment of Multiple Sclerosis [PDF]

Journal of Stress Physiology & Biochemistry, 2022
Multiple Sclerosis (MS), is an autoimmune disorder of the CNS a long-lasting disorder that can attack the brain, spinal cord, and eyes. The severity of this disorder varies from person to person.
Malathi R., Vailina Dsouza, Puja, Rithika R., Sneha P.   +4 more
doaj