Ligand-based virtual screening (LBVS) is a promising approach for rapid and low-cost screening of potentially bioactive molecules in the early stage of drug discovery. Compared with traditional similarity-based machine learning methods, deep learning frameworks for LBVS can more effectively extract ...
Chemoinformatics software for Ligand-Based Virtual Screening (LBVS) using consensus queries. Cf. the INSTALL file for instructions on how to install consent. I) Command line help lbvs_consent -s {sing|oppo|opti|real|know} -q queries.{sdf|mol2|csv|ecfp4} -db candidates.{sdf|mol2|csv|ecf...
A graphical user interface (GUI) for our previously published virtual screening (VS) and data management platform VSDMIP (Gil-Redondo et al. J Comput Aided Mol Design, 23:171–184, 2009) that has been developed as a plugin for the popular molecular visualization program PyMOL is presented. ...
31 A single docking pose was returned for each virtual ligand, and these were ranked using the “Glide Score”, an empirical measure of binding enthalpy.43 We contextualized these scores by comparison to those of compounds with known activity. The results (summarized in Table 2, see Supporting...
Novel protein–protein interaction inhibitor of Nrf2–Keap1 discovered by structure-based virtual screening MedChemComm, 5 (1) (2014), pp. 93-98 View in ScopusGoogle Scholar [23] C. Zhuang, S. Narayanapillai, W. Zhang, Y.Y. Sham, C. Xing Rapid identification of Keap1–Nrf2 small-molec...
(EUA) for the oral treatment of mild-to-moderate COVID-19 infected patients. The obtained results will guide future rational design and/or virtual screening campaigns with the aim of discovering new potential anti-coronavirus lead candidates, minimizing both time and financial resources. Moreover, ...
学术范收录的Journal Ligand-based virtual screening under partial shape constraints,目前已有全文资源,进入学术范阅读全文,查看参考文献与引证文献,参与文献内容讨论。学术范是一个在线学术交流社区,收录论文、作者、研究机构等信息,是一个与小木虫、知乎类似的学
Ligand-based virtual screening (LBVS) has rarely been tested as a method for discovering new structural scaffolds for PET radioligand development. This study used LBVS to discover potential chemotype leads for developing radioligands for PET imaging of tauopathies. ZINC12, a free database of over...
Ligand-based virtual screening (LBVS) and structure-based virtual screening (SBVS), and their combinations, are frequently conducted in modern drug discovery campaigns. As a form of combination, an amalgamation of methods from ligand- and structure-based information, termed hybrid VS approaches, ...
(63 × 10–6vs 79 × 10–6, respectively). It is important to consider that Glide docking does not incorporate any prior knowledge of known DRD2 active and inactive molecules (unlike the SVM), and therefore the Glide-Agent is able to learn to recover known active molecules (and...