Literature DB >> 32011879

Current Trends, Overlooked Issues, and Unmet Challenges in Virtual Screening.

Dagmar Stumpfe1, Jürgen Bajorath1.   

Abstract

Virtual compound screening focusing on hit identification is among the most popular computational approaches in pharmaceutical research. Yet, its opportunities and limitations are often not fully understood. Herein, we critically discuss several aspects of virtual screening that are thought to be of particular relevance for the field going forward.

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Year:  2020        PMID： 32011879     DOI： 10.1021/acs.jcim.9b01101

Source DB:  PubMed          Journal:  J Chem Inf Model        ISSN： 1549-9596            Impact factor:   4.956


  7 in total

1.  Ligand-based approaches to activity prediction for the early stage of structure-activity-relationship progression.

Authors:  Itsuki Maeda; Akinori Sato; Shunsuke Tamura; Tomoyuki Miyao
Journal:  J Comput Aided Mol Des       Date:  2022-03-29       Impact factor: 3.686

2.  Machine Learning-Enabled Pipeline for Large-Scale Virtual Drug Screening.

Authors:  Aayush Gupta; Huan-Xiang Zhou
Journal:  J Chem Inf Model       Date:  2021-08-17       Impact factor: 6.162

3.  Deep Docking: A Deep Learning Platform for Augmentation of Structure Based Drug Discovery.

Authors:  Francesco Gentile; Vibudh Agrawal; Michael Hsing; Anh-Tien Ton; Fuqiang Ban; Ulf Norinder; Martin E Gleave; Artem Cherkasov
Journal:  ACS Cent Sci       Date:  2020-05-19       Impact factor: 14.553

4.  Benchmarking ensemble docking methods in D3R Grand Challenge 4.

Authors:  Jessie Low Gan; Dhruv Kumar; Cynthia Chen; Bryn C Taylor; Benjamin R Jagger; Rommie E Amaro; Christopher T Lee
Journal:  J Comput Aided Mol Des       Date:  2022-02-24       Impact factor: 3.686

Review 5.  Protein-Ligand Docking in the Machine-Learning Era.

Authors:  Chao Yang; Eric Anthony Chen; Yingkai Zhang
Journal:  Molecules       Date:  2022-07-18       Impact factor: 4.927

Review 6.  Computational Methods in Cooperation with Experimental Approaches to Design Protein Tyrosine Phosphatase 1B Inhibitors in Type 2 Diabetes Drug Design: A Review of the Achievements of This Century.

Authors:  Mara Ibeth Campos-Almazán; Alicia Hernández-Campos; Rafael Castillo; Erick Sierra-Campos; Mónica Valdez-Solana; Claudia Avitia-Domínguez; Alfredo Téllez-Valencia
Journal:  Pharmaceuticals (Basel)       Date:  2022-07-14

7.  Dynophore-Based Approach in Virtual Screening: A Case of Human DNA Topoisomerase IIα.

Authors:  Matej Janežič; Katja Valjavec; Kaja Bergant Loboda; Barbara Herlah; Iza Ogris; Mirijam Kozorog; Marjetka Podobnik; Simona Golič Grdadolnik; Gerhard Wolber; Andrej Perdih
Journal:  Int J Mol Sci       Date:  2021-12-15       Impact factor: 5.923
  7 in total

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