Results 31 to 40 of about 380,898 (297)

Docking-based virtual screening of known drugs against murE of Mycobacterium tuberculosis towards repurposing for TB. [PDF]

, 2016
Repurposing has gained momentum globally and become an alternative avenue for drug discovery because of its better success rate, and reduced cost, time and issues related to safety than the conventional drug discovery process.
Brindha, Sridharan, Gnanadoss, John Joel, Sundaramurthi, Jagadish Chandrabose, Velmurugan, Devadasan, Vincent, Savariar   +4 more
core   +1 more source

Combination of Docking-Based and Pharmacophore-Based Virtual Screening Identifies Novel Agonists That Target the Urotensin Receptor

Molecules, 2022
The urotensin receptor (UT receptor), a G-protein-coupled receptor mediating urotensin-II and urotensin-II-related peptide signaling in the urotensinergic system, has multiple pharmacological activities.
Na Li, Lin Yin, Xi Chen, Jiamin Shang, Meidai Liang, Li Gao, Guifen Qiang, Jie Xia, Guanhua Du, Xiuying Yang   +9 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

Discovery of Novel IDH1 Inhibitor Through Comparative Structure-Based Virtual Screening

Frontiers in Pharmacology, 2020
IDH1 mutations occur in about 20–30% of gliomas and are a promising target for the treatment of cancer. In the present study, the performance of aIDH1R132H was verified via glide-docking-based virtual screening. On the basis of the two crystal structures
Yuwei Wang, Yuwei Wang, Shuai Tang, Huanling Lai, Ruyi Jin, Xu Long, Na Li, Yuping Tang, Hui Guo, Xiaojun Yao, Elaine Lai-Han Leung   +10 more
doaj   +1 more source

The influence of the negative-positive ratio and screening database size on the performance of machine learning-based virtual screening. [PDF]

PLoS ONE, 2017
The machine learning-based virtual screening of molecular databases is a commonly used approach to identify hits. However, many aspects associated with training predictive models can influence the final performance and, consequently, the number of hits ...
Rafał Kurczab, Andrzej J Bojarski
doaj   +1 more source

SQUIRRELnovo : de novo design of a PPARalpha agonist by bioisosteric replacement [PDF]

, 2009
Shape complementarity is a compulsory condition for molecular recognition. In our 3D ligand-based virtual screening approach called SQUIRREL, we combine shape-based rigid body alignment with fuzzy pharmacophore scoring.
Proschak, Ewgenij, Rau, Oliver, Sander, Kerstin, Schneider, Gisbert (Prof. Dr.), Schneider, Petra, Schubert-Zsilavecz, Manfred (Prof. Dr.), Stark, Holger, Tanrikulu, Yusuf, Zettl, Heiko   +8 more
core   +1 more source

A review of deep learning methods for ligand based drug virtual screening

Fundamental Research
Drug discovery is costly and time consuming, and modern drug discovery endeavors are progressively reliant on computational methodologies, aiming to mitigate temporal and financial expenditures associated with the process.
Hongjie Wu, Junkai Liu, Runhua Zhang, Yaoyao Lu, Guozeng Cui, Zhiming Cui, Yijie Ding   +6 more
doaj   +1 more source

An Enhanced Hybrid Screening Approach to Identify Potent Inhibitors for the SARS-CoV-2 Main Protease From the NCI Compound Library

Frontiers in Chemistry, 2022
The emergence and rapid spread of SARS-CoV-2, the pathogen of COVID-19, have caused a worldwide public health crisis. The SARS-CoV-2 main protease (Mpro) is an essential enzyme for the virus and therefore an appealing target for the development of ...
Shuhua G. Li, Kai S. Yang, Lauren R. Blankenship, Chia-Chuan D. Cho, Shiqing Xu, Hongbin Wang, Wenshe Ray Liu, Wenshe Ray Liu, Wenshe Ray Liu, Wenshe Ray Liu   +9 more
doaj   +1 more source

ANN Based Virtual Classification Model for Discriminating Active and Inactive Withanolide E Analogs against Human Breast Cancer Cell Line MCF-7 [PDF]

, 2011
Withanolides are a group of natural C-28 steroids built on an ergostane skeleton and classified into two major groups according to their structural skeleton: (a) compounds with a beta-oriented side chain and (b) compounds with an alpha-oriented side ...
Feroz Khan, Om Prakash, R.S. Sangwan
core   +2 more sources

virtual screening

Citation: 'virtual screening' in the IUPAC Compendium of Chemical Terminology, 5th ed.; International Union of Pure and Applied Chemistry; 2025. Online version 5.0.0, 2025. 10.1351/goldbook.11533 • License: The IUPAC Gold Book is licensed under Creative Commons Attribution-ShareAlike CC BY-SA 4.0 International for individual terms.
N. Yellasubbaiah, B. Sivakumar, B. Nagasudha   +2 more
  +4 more sources