Topical Collection "Molecular Docking"
Prof. Dr. Rino Ragno
Rome Center for Molecular Design, Dipartimento di Chimica e Tecnologie del Farmaco, Sapienza Università di Roma, P. le A. Moro 5, 00185 Roma, Italy
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Interests: design and synthesis of bioactive compounds; development of new 3-D QSAR procedures and their application in drug design; molecular docking in drug design; extraction of bioactive compounds from natural sources
Following the success of the Special Issue entitled “Molecular Docking in Drug Design” ( http://www.mdpi.com/journal/molecules/special_issues/molecular_docking_drug ), where a number of papers have been published, it was decided to widen the issue and convert it to a Topical Collection under the name of “Molecular Docking”.
Molecular docking is an invaluable tool to study how two different molecular entities can recognize each to other. This tool is, not only used in modern drug discovery and design, but also in other fields, such as protein–protein interaction characterization to drive biological investigations.
Although many algorithms have been disclosed, and new docking programs are constantly released, there is still a lot to do. Many authors have proposed different scoring function approaches, such as consensus scoring, consensus docking and external independent scoring, others have proposed different poses generation methods or different conformation generators. Many methods have been reported to work better than others; nevertheless, we are still very far away from the ideal molecular docking software.
Therefore, there is still the need to continue the improvement of actual molecular docking procedures and this represent the main goal of this collection where manuscript will be accepted for publication if reporting newest approaches in molecular docking application and development.
The “Molecular Docking Topical Collection” will embrace several molecular docking related topics, such as:
- Small Molecule Reversible Docking Application
- Small Molecule Covalent Docking Application
- Virtual Screening
- De Novo Design
- Molecular Docking Software Development
- Molecular Docking Software Comparison
- Protein-Protein docking
- Scoring Function Development
- Scoring Function Comparison
- Drug Design
- Host-Guest Studies
- Molecular Dynamics as molecular Docking Tools
Prof. Dr. Rino Ragno
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. Papers will be published continuously (as soon as accepted) and will be listed together on the collection website. Research articles, review articles as well as 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 refereed through a 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 monthly journal published by MDPI.