Results 61 to 70 of about 2,795,372 (389)

Virtual cocrystal screening

Chemical Science, 2011
Calculated gas phase molecular electrostatic potential surfaces have been used to identify sets of H-bond donor and H-bond acceptor sites that describe the possible intermolecular interaction sites on the surface of a molecule. The calculated H-bond parameters, αi and βj, were used to estimate interaction site pairing energies in the solid form of the ...
Rafel Prohens, Serena Scuderi, Daniele Musumeci, Christopher A. Hunter, James F. McCabe   +4 more
openaire   +2 more sources

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

LIT-PCBA: An Unbiased Data Set for Machine Learning and Virtual Screening

Journal of Chemical Information and Modeling, 2020
Comparative evaluation of virtual screening methods requires a rigorous benchmarking procedure on diverse, realistic, and unbiased datasets. Recent investigations from numerous research groups unambiguously demonstrate that artificially constructed ...
V. Tran-Nguyen, Célien Jacquemard, D. Rognan   +2 more
semanticscholar   +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

Exploring the ability of machine learning-based virtual screening models to identify the functional groups responsible for binding

Journal of Cheminformatics, 2023
Many recently proposed structure-based virtual screening models appear to be able to accurately distinguish high affinity binders from non-binders. However, several recent studies have shown that they often do so by exploiting ligand-specific biases in ...
Thomas E. Hadfield, Jack Scantlebury, Charlotte M. Deane   +2 more
doaj   +1 more source

Revolutionizing Drug Design with Artificial Intelligence: A Comprehensive Review of Techniques, Applications, and Case Studies

Journal of Pharmaceutical Research, 2023
Introduction: Artificial intelligence (AI) has the potential to revolutionize drug design and discovery by significantly reducing the time and costs involved in developing new drugs.
Varun Pareek, Lakshya Tuteja, Lokendra Sharma, Susheel Kumar, Noopur Verma   +4 more
doaj   +1 more source

Identification of potential molecules against COVID-19 main protease through structure-guided virtual screening approach

Journal of Biomolecular Structure and Dynamics, 2020
The pandemic caused by novel coronavirus disease 2019 (COVID-19) infecting millions of populations worldwide and counting, has demanded quick and potential therapeutic strategies.
Lovika Mittal, A. Kumari, Mitul Srivastava, Mrityunjay Singh, Shailendra Asthana   +4 more
semanticscholar   +1 more source

Virtual screening for inhibitors of the human TSLP:TSLPR interaction [PDF]

, 2017
The pro-inflammatory cytokine thymic stromal lymphopoietin (TSLP) plays a pivotal role in the pathophysiology of various allergy disorders that are mediated by type 2 helper T cell (Th2) responses, such as asthma and atopic dermatitis.
AA Bogan, AC Braisted, AJ Souers, C Ghirelli, D Sun, DR Hall, G Neudert, G Pérez-Hernández, GM Gauvreau, HH Loeffler, J Corren, J Felix, J Yin, JM Wang, K Lindorff-Larsen, K Verstraete, K Verstraete, L Deng, LS Park, M Guillot-Delost, M Noti, M Piazza Di, MJ Abraham, NS Redhu, O Trott, P Buchwald, P Chames, RL Rich, S Demehri, S Doerr, S Ulrich, SD Levin, SF Ziegler, T Clackson   +33 more
core   +2 more sources

Ligand-Based Virtual Screening Using Bayesian Inference Network and Reweighted Fragments

The Scientific World Journal, 2012
Many of the similarity-based virtual screening approaches assume that molecular fragments that are not related to the biological activity carry the same weight as the important ones.
Ali Ahmed, Ammar Abdo, Naomie Salim
doaj   +1 more source

NeuralDock: Rapid and Conformation-Agnostic Docking of Small Molecules

Frontiers in Molecular Biosciences, 2022
Virtual screening is a cost- and time-effective alternative to traditional high-throughput screening in the drug discovery process. Both virtual screening approaches, structure-based molecular docking and ligand-based cheminformatics, suffer from ...
Congzhou M. Sha, Congzhou M. Sha, Jian Wang, Nikolay V. Dokholyan, Nikolay V. Dokholyan, Nikolay V. Dokholyan, Nikolay V. Dokholyan   +6 more
doaj   +1 more source