In-Silico Methods for Drug Design and Discovery
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Medicinal Chemistry".
Deadline for manuscript submissions: closed (30 November 2023) | Viewed by 5445
Special Issue Editors
Interests: docking; nucleic acids; drug design; molecular modeling; molecular dynamics; virtual screening; drug repurposing; natural products
Special Issues, Collections and Topics in MDPI journals
Interests: drug design; molecular modeling; molecular dynamics; virtual screening; pharmacophore modeling; drug repurposing; natural products
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
In silico techniques are regarded as useful and powerful tools to enhance rational drug design in the medicinal chemistry field. In particular, computer-aided drug design (CADD) approaches rapidly respond to the increasing economic pressure on the pharmaceutical industry in the development of new drugs by ensuring a rapid and economic lead structure discovery. On the other hand, the computational procedures can be very heterogeneous, involving interdisciplinary skills to rationally design successfully and commercially feasible drugs. Among the methods in the drug discovery process, pharmacophore modeling, three-dimensional quantitative structure–activity relationships (3D-QSARs), comparative molecular similarity indices analysis (CoMSIA), and comparative molecular field analysis (CoMFA) can be considered the most significant ligand-based (LB) methods for rapid virtual screening (VS) procedures and for rationalizing the activities of a set of ligands. Moreover, the recent combination of molecular dynamics (MD) and QSAR computed descriptors led to new computational tools, the so-called MD-QSAR models, with enhanced predictive power. Instead, structure-based drug design (SBDD) is a more specific, efficient, and rapid process for lead discovery and optimization. Indeed, it is interested in the 3D structure of a target protein and the knowledge of the disease at the molecular level. In the last decade, we obtained major advances in the field, such as molecular dynamics, free energy perturbation, machine learning, and de novo molecular generation, among others.
This Special Issue aims to present a modern overview of recent developments in the molecular modeling field, particularly applied to medicinal chemistry discovery. Manuscripts that mainly describe computational studies need to be accompanied by experimental validation.
- Virtual screening and lead identification;
- Rational drug design and lead optimization;
- Development and application of in silico approaches;
- Explanation of the mechanism of various proteins involved in various diseases;
- Application of advanced search methods.
We look forward to receiving your contributions.
Dr. Roberta Rocca
Dr. Anna Artese
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
- molecular docking
- protein–ligand interactions
- structure-based and ligand-based virtual screening
- molecular dynamics
- pharmacophore modeling
- enhanced sampling methods
- drug discovery
- lead optimization
