Computational Approaches in Drug Design: Novel Methodologies and Applications
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Informatics".
Deadline for manuscript submissions: 30 November 2024 | Viewed by 739
Special Issue Editor
Interests: medicinal chemistry; drug discovery; enzyme inhibitors
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Computer-aided drug design (CADD) undoubtedly plays a key role in modern drug discovery. In recent years, this field has witnessed significant progress, mainly driven by the advancement of artificial intelligence (AI) algorithms in drug discovery programs. The growing availability of experimental data has promoted the development of highly accurate AI models with diverse applications such as predicting the pharmacological activity of molecules, ADME/Tox profiling and molecular properties’ prediction. Concurrently, increasing and more accessible computational power has further facilitated the use of conventional in silico drug discovery approaches, enabling the rapid screening of large chemical libraries.
On this ground, this Special Issues aims to present cutting-edge research that leverage computational methods to discover novel bioactive compounds, offering an overview of the current state of the art of this research field. Topics of this Special Issue include the development of new in silico approaches for drug discovery as well as the application of existing methodologies, such as molecular docking, molecular dynamics, pharmacophore modeling, homology modeling, QSAR and data-driven techniques, to drug design. Submissions may include original research or reviews in which CADD methods are developed and/or applied to identify new drugs candidates, optimize new hit compounds, perform structure–activity relationship studies, analyze ligand–target interactions and predict the ADME/Tox profile and the molecular properties of drug-like compounds.
Dr. Serena Vittorio
Guest Editor
Manuscript Submission Information
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Keywords
- drug design
- computational approaches
- molecular docking
- molecular dynamics
- pharmacophore modeling
- homology modeling
- computer aided drug design
- ADME/Tox predictions
- artificial intelligence
