Results 41 to 50 of about 2,830,538 (390)

Similarity-based virtual screening using 2D fingerprints [PDF]

, 2006
This paper summarises recent work at the University of Sheffield on virtual screening methods that use 2D fingerprint measures of structural similarity. A detailed comparison of a large number of similarity coefficients demonstrates that the well-known ...
Willett, P.
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

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

In-silico Predictive Mutagenicity Model Generation Using Supervised Learning Approaches [PDF]

, 2011
With the advent of High Throughput Screening techniques, it is feasible to filter possible leads from a mammoth chemical space that can act against a particular target and inhibit its action.
Abhik Seal, Abhik Seal, Anurag Passi, OSDD Consortium, UC Abdul Jaleel   +4 more
core   +2 more sources

Discovery of Immunoproteasome Inhibitors Using Large-Scale Covalent Virtual Screening

Molecules, 2019
Large-scale virtual screening of boronic acid derivatives was performed to identify nonpeptidic covalent inhibitors of the β5i subunit of the immunoproteasome. A hierarchical virtual screening cascade including noncovalent and covalent docking steps
Andrea Scarpino, Dávid Bajusz, Matic Proj, Martina Gobec, Izidor Sosič, Stanislav Gobec, György G. Ferenczy, György M. Keserű   +7 more
doaj   +1 more source

VSFlow: an open-source ligand-based virtual screening tool

Journal of Cheminformatics, 2023
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.
Sascha Jung, Helge Vatheuer, Paul Czodrowski   +2 more
doaj   +1 more source

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

, 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 ...
A Bender, A Bender, A Bender, A Ormerod, A Ormerod, AE Klon, AM Capelli, AR Leach, B Chen, Beining Chen, C Williams, D Hand, D Rogers, D Wilton, DA Cosgrove, David J. Wood, DB Kitchen, DE Clark, DJ Hand, DJ Wilton, DM Hawkins, E Parzen, FL Stahura, G Harper, G Redl, G Schneider, George Papadatos, H Eckert, H Kubinyi, HM Berman, J Aitchison, J Bajorath, J Delaney, J Hert, J Hert, J Hert, JC Saeh, L Hodes, L Hodes, L Hodes, M Congreve, M Glick, M Glick, M Wagener, M Whittle, N Christianini, N Nikolova, Nikolaus Stiefl, P Constans, P Domingos, P Willett, P Willett, P Willett, P Willett, P Willett, Paulette Greenidge, Peter Willett, Q Zhang, R P Sheridan, RD Brown, RD Brown, RD Cramer, RE Carhart, RO Duda, Robert F. Harrison, S Anzali, TJ McNeany, TM Mitchell, Xiao Qing Lewell, XY Xia, YC Martin, YC Martin   +71 more
core   +2 more sources

Accelerating high-throughput virtual screening through molecular pool-based active learning [PDF]

Chemical Science, 2020
Structure-based virtual screening is an important tool in early stage drug discovery that scores the interactions between a target protein and candidate ligands.
David E. Graff, E. Shakhnovich, Connor W. Coley   +2 more
semanticscholar   +1 more source

Virtual screening for NS5B inhibitors of Hepatitis C virus [PDF]

, 2012
Hepatitis C Virus (HCV) infection is a serious cause of chronic liver disease worldwide with more than 170 million infected individuals at a risk of developing significant morbidity and mortality.
Achuthsankar S. Nair, Amjesh R, Sugunan V.S.   +2 more
core   +2 more sources