Structural and Computationally Driven Molecule Design in Drug Discovery: 2nd Edition
A special issue of Pharmaceuticals (ISSN 1424-8247). This special issue belongs to the section "Medicinal Chemistry".
Deadline for manuscript submissions: 25 December 2024 | Viewed by 92
Special Issue Editors
2. Medicinal and Biological Chemistry Science Farm Joint Research Laboratory, Faculty of Life Sciences, Kumamoto University, Kumamoto, Japan
3. Department of Drug Discovery, Science Farm Ltd., Kumamoto 862-0976, Japan
Interests: structure-based drug discovery; molecular simulations; drug repositioning; nanoparticles; amyotrophic lateral sclerosis (ALS); Cu/Zn superoxide dismutase-1 (SOD1); new kinase targets for central nervous system; in vitro and in vivo models for ALS
Special Issues, Collections and Topics in MDPI journals
Interests: medicinal chemistry; computational chemistry; QSAR; molecular modelling; molecular simulations; virtual screening; in silico ADME analysis; drug design and development
Special Issues, Collections and Topics in MDPI journals
2. Stanford PULSE Institute, SLAC National Laboratory, Menlo Park, CA, USA
Interests: X-ray crystallography; antibiotics; time-resolved SFX; ribosome; RNA modifications; innovative drug development
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Special Issue Information
Dear Colleagues,
The compliance between computational and experimental outcomes is a mainstay for drug development, which is a complicated, high-risk, expensive, and lengthy process along with several stages such as target identification, lead discovery, and lead optimization.
In silico studies, which are used to define promising ligands in a target structure, shed light on further synthesis and evaluation of biological activities and consequently the identification of three-dimensional (3D) structures of the ligand–receptor complexes. The resolution of key macromolecular drug targets using the cutting-edge technology of X-ray crystallography and spectroscopic methods in molecular and structural biology also leads to an increase in the generation of diverse computational methods. Structure-based and ligand-based drug design strategies including molecular docking, molecular dynamics, quantitative structure–activity relationship (QSAR) modeling, and pharmacophore generation are implemented in computer-aided drug design.
Virtual screening is a versatile platform that enables the screening of a large number of compounds in a short period of time. Molecular docking is one of the virtual screening methods, which can anticipate the binding affinity of ligand and receptor. Thereafter, molecular dynamics simulations could be used to predict the stability of a ligand–receptor complex obtained from molecular docking assessment.
Furthermore, in the drug development process, many drug candidates could not pass the trials successfully due to the inadequate ADMET (absorption, distribution, metabolism, excretion, and toxicity) properties. Therefore, in silico ADMET analysis is attractive and a cost-saving strategy for a large number of compounds prior to applying expensive and time-consuming in vitro and in vivo ADMET methods.
In recent years, Artificial Intelligence (AI) techniques utilize machines and/or computers to increase the field of personalized/precision medicine to the extent that it turns into common practice even in the treatment of simple diseases. AI methods are very useful in discovering drugs and estimating drug properties including binding affinities and interactions, toxicity issues, and physicochemical properties.
This Special Issue aims to provide deep mechanistic insights into strategies in structural dynamics studies and computational methods. It is our great pleasure to invite you to submit original research articles and reviews, which will be published in a Special Issue on “Structural and Computationally Driven Molecule Design in Drug Discovery: 2nd Edition”.
Dr. Halil İbrahim Ciftci
Dr. Belgin Sever
Dr. Hasan Demirci
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. Pharmaceuticals is an international peer-reviewed open access monthly journal published by MDPI.
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Keywords
- structural dynamics studies
- computer-aided drug design
- molecular dynamics simulations
- molecular docking
- virtual screening
- QSAR
- in silico ADMET
- artificial intelligence (AI) techniques
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