Structural and Computational-Driven Molecule Design in Drug Discovery
A special issue of Pharmaceuticals (ISSN 1424-8247). This special issue belongs to the section "Medicinal Chemistry".
Deadline for manuscript submissions: closed (26 February 2024) | Viewed by 95445
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
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Drug development is a complicated, high-risk, expensive, and lengthy process along with several stages such as target identification, lead discovery and lead optimization. In this process, the congruence between computational and experimental outcomes is a mainstay for the exploration of novel compounds. In silico studies, which were performed to define promising ligands in a target structure provide insight for further synthesis and evaluation of biological activities and consequently identification of a three-dimensional (3D) structure of the ligand-receptor complex. The elucidation of key macromolecular drug targets using the cutting-edge technology of X-ray crystallography and spectroscopic methods in molecular and structural biology also results in a rise 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 have been followed 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 ligands and receptors. Thereafter, molecular dynamics simulations could be used to predict the stability of a ligand-receptor complex obtained from molecular docking assessment. Besides, 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 estimation.
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 Computational-Driven Molecule Design in Drug Discovery”. Research areas may include (but are not limited to) the following: Structural dynamics studies Computer-aided drug design Molecular dynamics simulations Molecular docking Virtual screening QSAR In silico ADMET We look forward to receiving your valuable contributions.
Dr. Halil İbrahim Ciftci
Dr. Belgin Sever
Dr. Hasan Demirci
Guest Editors
Manuscript Submission Information
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