Results 31 to 40 of about 28,587,314 (277)

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

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

Virtual and In Vitro Screening of Natural Products Identifies Indole and Benzene Derivatives as Inhibitors of SARS-CoV-2 Main Protease (M^pro)

Biology, 2023
The rapid spread of the coronavirus disease 2019 (COVID-19) resulted in serious health, social, and economic consequences. While the development of effective vaccines substantially reduced the severity of symptoms and the associated deaths, we still ...
Dony Ang, Riley Kendall, Hagop S. Atamian   +2 more
doaj   +1 more source

Scoring functions and enrichment : a case study on Hsp90 [PDF]

, 2007
This work was funded by the EPSRC, InsightFaraday (now part of the Chemistry Innovation Knowledge Transfer Network), Arrow Therapeutics Ltd and Unilever plc.Background: The need for fast and accurate scoring functions has been driven by the increased use
Chrysi Konstantinou-Kirtay, Lumley James A, Konstantinou-Kirtay, Chrysi, John BO Mitchell, James A Lumley, Lumley, James A., Mitchell John BO, Mitchell, John Blayney Owen, Konstantinou-Kirtay Chrysi, Mitchell, John Blayney Owen; id_orcid   +9 more
core   +3 more sources

Three-Dimensional Compound Comparison Methods and Their Application in Drug Discovery

Molecules, 2015
Virtual screening has been widely used in the drug discovery process. Ligand-based virtual screening (LBVS) methods compare a library of compounds with a known active ligand.
Woong-Hee Shin, Xiaolei Zhu, Mark Gregory Bures, Daisuke Kihara   +3 more
doaj   +1 more source

Kernel learning for ligand-based virtual screening: discovery of a new PPARgamma agonist [PDF]

, 2010
Poster presentation at 5th German Conference on Cheminformatics: 23. CIC-Workshop Goslar, Germany. 8-10 November 2009 We demonstrate the theoretical and practical application of modern kernel-based machine learning methods to ligand-based virtual ...
Rau O, Zettl H, Gisbert Schneider, R Steri, Schubert-Zsilavecz, Manfred (Prof. Dr.), M Schubert-Zsilavecz, Matthias Rupp, Ewgenij Proschak, Schroeter, Timon, H Zettl, Proschak, Ewgenij, Rau, Oliver, Schroeter T, K Hansen, T Schroeter, O Rau, Rupp, Matthias, Rupp Matthias, K-R Müller, Proschak Ewgenij, Müller K-R, Zettl, Heiko, Steri R, Hansen, Katja, Müller, Klaus-Robert, Hansen K, Schneider, Gisbert (Prof. Dr.), Steri, Ramona, Schubert-Zsilavecz M, Schneider Gisbert   +29 more
core   +1 more source

Optimal ligand descriptor for pocket recognition based on the Beta-shape.

PLoS ONE, 2015
Structure-based virtual screening is one of the most important and common computational methods for the identification of predicted hit at the beginning of drug discovery.
Jae-Kwan Kim, Chung-In Won, Jehyun Cha, Kichun Lee, Deok-Soo Kim   +4 more
doaj   +1 more source

Evaluation of machine-learning methods for ligand-based virtual screening [PDF]

Journal of Computer-Aided Molecular Design, 2007
Machine-learning methods can be used for virtual screening by analysing the structural characteristics of molecules of known (in)activity, and we here discuss the use of kernel discrimination and naive Bayesian classifier (NBC) methods for this purpose. We report a kernel method that allows the processing of molecules represented by binary, integer and
Beining Chen, Robert F. Harrison, George Papadatos, Peter Willett 0002, David J. Wood, Xiao Qing Lewell, Paulette A. Greenidge, Nikolaus Stiefl   +7 more
openaire   +5 more sources

Computational Chemistry for the Identification of Lead Compounds for Radiotracer Development

Pharmaceuticals, 2023
The use of computer-aided drug design (CADD) for the identification of lead compounds in radiotracer development is steadily increasing. Traditional CADD methods, such as structure-based and ligand-based virtual screening and optimization, have been ...
Chia-Ju Hsieh, Sam Giannakoulias, E. James Petersson, Robert H. Mach   +3 more
doaj   +1 more source

Graph Convolutional Neural Network-Based Virtual Screening of Phytochemicals and In-Silico Docking Studies of Drug Compounds for Hemochromatosis

IEEE Access, 2023
Machine learning based Virtual Screening has proved as an important intermediate process that helps in the field of drug discovery in reducing the cost and manpower of classical drug discovery process.
R. Ani, O. S. Deepa
doaj   +1 more source