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Recent Advance in QSAR Modelling and Related Methods for Rapid Screening of Pandemics Agents

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".

Deadline for manuscript submissions: closed (15 February 2022) | Viewed by 2766

Special Issue Editors


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Guest Editor
Chemical Engineering and Food Technology Cluster, Singapore Institute of Technology, Singapore City, Singapore
Interests: computational chemistry and material sciences; heterogeneous catalytic reactions and surface sciences; green chemistry and processes; process safety; QSAR analysis of biological activity
Special Issues, Collections and Topics in MDPI journals

E-Mail Website
Guest Editor
Singapore Institute of Technology, Singapore City, Singapore
Interests: chemical theoretical studies (sodium and lithium-ion batteries; polymers; 2D materials; nanowires; doped semiconductors; surface chemistry), computer-aided drug design; medicinal plant evaluation (microbiological; pharmacological)

Special Issue Information

Dear Colleagues,

QSAR modeling is an integral part of rational drug design (RDD). Despite the prediction of biological activities, QSAR models help to identify the parameters responsible for biological response that is essential for lead compound optimization. In addition, recent developments in molecular docking have been successful in providing information such as relative orientation of drug molecule binding to their targeted receptor, leading to the optimization of lead compounds to achieve more potent and selective analogs. With the recent global pandemic of COVID-19, there is an immediate urge for rapid development and screening of pandemic agents against SARS-CoV-2 (anti-SARS-CoV-2 agents). QSAR-based screening can be successfully employed to screen and develop anti-SARS-CoV-2 agents from the existing drug database. This Special Issue of Molecules will consider submissions related to recent development of rapid predication of pandemic agents using QSAR and related methods.

Assoc. Prof. Dr.  Kok Hwa Lim
Dr. Mahasin Alam SK
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • Ab initio
  • Computational modelling
  • Semi-empirical quantum chemical methods
  • Monte Carlo simulation
  • Topological
  • Physicochemical
  • Electronic descriptors
  • COVID-19
  • SARS-CoV-2
  • Pandemic agents
  • Pharmacophore mapping
  • Molecular docking
  • Lead compound optimization

Published Papers (1 paper)

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Research

18 pages, 8500 KiB  
Article
Virtual Screening in Search for a Chemical Probe for Angiotensin-Converting Enzyme 2 (ACE2)
by Iryna O. Kravets, Dmytro V. Dudenko, Alexander E. Pashenko, Tatiana A. Borisova, Ganna M. Tolstanova, Sergey V. Ryabukhin and Dmitriy M. Volochnyuk
Molecules 2021, 26(24), 7584; https://doi.org/10.3390/molecules26247584 - 14 Dec 2021
Cited by 3 | Viewed by 2281
Abstract
We elaborate new models for ACE and ACE2 receptors with an excellent prediction power compared to previous models. We propose promising workflows for working with huge compound collections, thereby enabling us to discover optimized protocols for virtual screening management. The efficacy of elaborated [...] Read more.
We elaborate new models for ACE and ACE2 receptors with an excellent prediction power compared to previous models. We propose promising workflows for working with huge compound collections, thereby enabling us to discover optimized protocols for virtual screening management. The efficacy of elaborated roadmaps is demonstrated through the cost-effective molecular docking of 1.4 billion compounds. Savings of up to 10-fold in CPU time are demonstrated. These developments allowed us to evaluate ACE2/ACE selectivity in silico, which is a crucial checkpoint for developing chemical probes for ACE2. Full article
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