Results 11 to 20 of about 410,977 (285)

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, Berman, Brooks, Brooks Jr, Chen, Daunay, Davies, Delano, Eisenstein, Ferrin, Férey, Férey, Georgios Iakovou, Hou, Humphrey, Jackins, Krenek, Lai-Yuen, Leach, Lee, Lin, Moitessier, Nagata, Otaduy, Pattabiraman, Pettersen, Rizzo, Salisbury, Sauer, Sayle, Schmid, Schneidman-Duhovny, Schuttelkopf, Sourina, Stephen Laycock, Steven Hayward, Stocks, Stocks, Stone, Subasi, Teschner, Weiner, Wollacott, Yuriev, Zonta   +44 more
core   +1 more source

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, García Godoy, María Jesús, García-Nieto, José, López-Camacho, Esteban, Nebro-Urbaneja, Antonio Jesus   +4 more
core   +1 more source

PacDOCK: A Web Server for Positional Distance-Based and Interaction-Based Analysis of Docking Results

Molecules, 2022
Molecular docking is a key method for structure-based drug design used to predict the conformations assumed by small drug-like ligands when bound to their target.
Jacopo Carbone, Alessia Ghidini, Antonio Romano, Luca Gentilucci, Francesco Musiani   +4 more
doaj   +1 more source

Cover, Content, and Editorial Note from J Mol Docking Vol. 2 No. 1 June 2022

Journal of Molecular Docking, 2022
Assalamu’alaikum Wr. Wb. Alhamdulillahirabbil ‘alamin. After a long wait of 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 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), Rollando, R. (Rollando)   +1 more
core   +1 more source

Identification of Bioactive Molecules from Combretum micranthum as Potential Inhibitors of α-amylase through Computational Investigations

Journal of Molecular Docking, 2022
The rising prevalence of diabetes necessitates continued research into natural antidiabetic medicines that target a key biochemical enzyme involved.
Damilola Samuel Bodun, Damilola Alex Omoboyowa, Toheeb Adewale Balogun, Abigail Osinachi Enyinnaya   +3 more
doaj   +1 more source

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

In Silico Study for Similar FDA Approved Drugs as Inhibitors of SARS-CoV-2 Spike and the Host Receptor Proteins

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, Dina Pratiwi, Hanaa S. Omar, Nour El-Houda A. Reyad   +3 more
doaj   +1 more source

A Study of Archiving Strategies in Multi-Objective PSO for Molecular Docking [PDF]

, 2016
Molecular docking is a complex optimization problem aimed at predicting the position of a ligand molecule in the active site of a receptor with the lowest binding energy. This problem can be formulated as a bi-objective optimization problem by minimizing
A Sandoval-Perez, AP Norgan, CA Coello, DJ Sheskin, E López-Camacho, E López-Camacho, E Zitzler, E Zitzler, GM Morris, J Gu, JJ Durillo, K Deb, MJ García-Godoy, MR Sierra, Q Zhang, S Janson   +15 more
core   +1 more source

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, Stefano Giuseppe Turini, Slavisa Stanisic, Nenad Sulovic, Sasa Cvetkovic, Dejan Mihajlovic, Marija Dunjic, Dusan Simic, Katarina Dunjic   +8 more
doaj   +1 more source