Results 31 to 40 of about 4,185,495 (377)
A real-time proximity querying algorithm for haptic-based molecular docking [PDF]
, 2014 Intermolecular binding underlies every metabolic and regulatory processes of the cell, and the therapeutic and pharmacological properties of drugs.
Bayazit +44 more
core +1 more source
Study of the Differential Activity of Thrombin Inhibitors Using Docking, QSAR, Molecular Dynamics, and MM-GBSA [PDF]
, 2015 Indexación: Web of Science; Scopus.Non-peptidic thrombin inhibitors (TIs; 177 compounds) with diverse groups at motifs P1 (such as oxyguanidine, amidinohydrazone, amidine, amidinopiperidine), P2 (such as cyano-fluorophenylacetamide, 2-(2-chloro-6 ...
Caballero, J. +2 more
core +12 more sources
A New Multi-Objective Approach for Molecular Docking Based on RMSD and Binding Energy [PDF]
, 2016 Ligand-protein docking is an optimization problem based on predicting the position of a ligand with the lowest binding energy in the active site of the receptor.
Aldana-Montes, Jose Francisco +4 more
core +1 more source
Molecular docking with Gaussian Boson Sampling [PDF]
Science Advances, 2020 Photonic quantum devices called Gaussian Boson Samplers can be programmed to predict molecular docking configurations.
Leonardo Banchi +4 more
openaire +5 more sources
Journal of Molecular Docking, 2021 Spirostans (SPs) are chemical products widely distributed in the plant kingdom; currently, they are studied by their medical applications. Cancer has a high incidence in humans; it reaches second place worldwide deaths.
Guiee Niza Lopez-Castillo +4 more
doaj +1 more source
Basics, types and applications of molecular docking: A review
IP International Journal of Comprehensive and Advanced Pharmacology, 2022 From hit discovery through lead optimization and beyond, computational methods have become an essential part of many drugs development processes. There are typically several steps in the docking process, and each one provides a new level of complexity ...
Keval Y. Raval, Tejas H. Ganatra
semanticscholar +1 more source
Benchmarking Sets for Molecular Docking [PDF]
Journal of Medicinal Chemistry, 2006 Ligand enrichment among top-ranking hits is a key metric of molecular docking. To avoid bias, decoys should resemble ligands physically, so that enrichment is not simply a separation of gross features, yet be chemically distinct from them, so that they are unlikely to be binders.
Niu Huang +2 more
openaire +3 more sources
Molecular Docking of Compounds From Chaetomium SP. Against Human Estrogen Receptor Alpha in Searching Anti Breast Cancer [PDF]
, 2016 A study on molecular docking-based virtual screening has been conducted to select virtual hit of compounds, reported its existence in fungal endophytes of Chaetomium sp. as cytotoxic agent of breast cancer.
Hariono, M. (Maywan) +1 more
core +1 more source
Cover, Content, and Editorial Note from J Mol Docking Vol. 1 No. 1 June 2021
Journal of Molecular Docking, 2021 Assalamu’alaikum Wr. Wb. Alhamdulillahirabbil ‘alamin. After a long wait for almost 1 year from the first planned, finally, the new scientific journal of the Department of Pharmacy Universitas Muhammadiyah Palangkaraya can be published.
Chief Editor of J Mol Docking
doaj +1 more source
Molecular docking-based computational platform for high-throughput virtual screening
CCF Transactions on High Performance Computing, 2022 Structure-based virtual screening is a key, routine computational method in computer-aided drug design. Such screening can be used to identify potentially highly active compounds, to speed up the progress of novel drug design.
Baohua Zhang +3 more
semanticscholar +1 more source