Results 11 to 20 of about 4,705,565 (247)

Inhibitors of Helicobacter pylori protease HtrA found by 'virtual ligand' screening combat bacterial invasion of epithelia. [PDF]

PLoS ONE, 2011
BackgroundThe human pathogen Helicobacter pylori (H. pylori) is a main cause for gastric inflammation and cancer. Increasing bacterial resistance against antibiotics demands for innovative strategies for therapeutic intervention.Methodology/principal ...
Martin Löwer, Tim Geppert, Petra Schneider, Benjamin Hoy, Silja Wessler, Gisbert Schneider   +5 more
doaj   +3 more sources

VSFlow: an open-source ligand-based virtual screening tool [PDF]

, 2022
Ligand-based virtual screening is a widespread method in modern drug design. It allows for a rapid screening of large compound databases in order to identify similar structures.
Paul, Czodrowski, Helge, Vatheuer, Sascha, Jung   +2 more
core   +1 more source

Combining structure-based pharmacophore modeling, virtual screening, and in silico ADMET analysis to discover novel tetrahydro-quinoline based pyruvate kinase isozyme M2 activators with antitumor activity

Drug Design, Development and Therapy, 2014
Can Chen,1,2,* Ting Wang,1,3,* Fengbo Wu,1,* Wei Huang,4 Gu He,1 Liang Ouyang,1 Mingli Xiang,1 Cheng Peng,4 Qinglin Jiang1,2 1State Key Laboratory of Biotherapy and Department of Pharmacy, West China Hospital, Sichuan University, Chengdu, 2College of ...
Chen C, Wang T, Wu F, Huang W, He G, Ouyang L, Xiang M, Peng C, Jiang Q   +8 more
doaj   +1 more source

Fuzzy virtual ligands for virtual screening [PDF]

, 2009
A new method to bridge the gap between ligand and receptor-based methods in virtual screening (VS) is presented. We introduce a structure-derived virtual ligand (VL) model as an extension to a previously published pseudo-ligand technique [1]: LIQUID [2 ...
Löwer, Martin, Weisel, Martin, Y Tanrikulu, G Schneider, Tanrikulu, Yusuf, M Weisel, Schneider, Gisbert (Prof. Dr.), M Löwer   +7 more
core   +1 more source

Spherical harmonics coeffcients for ligand-based virtual screening of cyclooxygenase inhibitors [PDF]

, 2011
Background: Molecular descriptors are essential for many applications in computational chemistry, such as ligand-based similarity searching. Spherical harmonics have previously been suggested as comprehensive descriptors of molecular structure and ...
Angioni, Carlo, Tim Geppert, Schneider, Petra, Gisbert Schneider, Wang, Quan, Matthias Rupp, Kerstin Birod, Birod, Kerstin, Schneider Petra, Quan Wang, Birod Kerstin, Schneider, Gisbert, Petra Schneider, Rupp, Matthias, Wang Quan, Angioni Carlo, Rupp Matthias, Geppert, Tim, Angioni, Carlo Federico, Geppert Tim, Grösch Sabine, Grösch, Sabine, Carlo Angioni, Schneider, Gisbert (Prof. Dr.), Sabine Grösch, Schneider Gisbert   +25 more
core   +2 more sources

Comparative analysis of virtual screening approaches in the search for novel EphA2 receptor antagonists [PDF]

, 2015
The EphA2 receptor and its ephrin-A1 ligand form a key cell communication system, which has been found overexpressed in many cancer types and involved in tumor growth.
PALA, Daniele, Callegari, Donatella, Scalvini, Laura, Mor, Marco, Lodola, Alessio, Donatella Callegari, Pala, Daniela, Incerti, Matteo, Rivara, Silvia, Daniele Pala, Tognolini, Massimiliano, Marco Mor, Massimiliano Tognolini, Laura Scalvini, Matteo Incerti, Silvia Rivara, Alessio Lodola   +16 more
core   +1 more source

MOLA: a bootable, self-configuring system for virtual screening using AutoDock4/Vina on computer clusters

Journal of Cheminformatics, 2010
Background Virtual screening of small molecules using molecular docking has become an important tool in drug discovery. However, large scale virtual screening is time demanding and usually requires dedicated computer clusters.
Abreu Rui MV, Froufe Hugo JC, Queiroz Maria, Ferreira Isabel CFR   +3 more
doaj   +1 more source

Shape-Aware Synthon Search (SASS) for virtual screening of synthon-based chemical spaces [PDF]

, 2023
Virtual screening of large-scale chemical libraries has become increasingly useful for identifying high-quality candidates for drug discovery. While it is possible to exhaustively screen chemical spaces that number on the order of billions, indirect ...
Chen, Cheng, Paul, Beroza
core   +1 more source

A Ligand-Based Virtual Screening Method Using Direct Quantification of Generalization Ability

Molecules, 2019
Machine learning plays an important role in ligand-based virtual screening. However, conventional machine learning approaches tend to be inefficient when dealing with such problems where the data are imbalanced and features describing the chemical ...
Weixing Dai, Dianjing Guo
doaj   +1 more source

Optimal decision-making in high-throughput virtual screening pipelines

Patterns, 2023
Summary: The need for efficient computational screening of molecular candidates that possess desired properties frequently arises in various scientific and engineering problems, including drug discovery and materials design.
Hyun-Myung Woo, Xiaoning Qian, Li Tan, Shantenu Jha, Francis J. Alexander, Edward R. Dougherty, Byung-Jun Yoon   +6 more
doaj   +1 more source