Special Issue "Integrative Computational Strategies for Drug Screening"
Deadline for manuscript submissions: closed (30 November 2020).
Interests: molecular structure; computational and theoretical chemistry; molecular dynamics simulations, cryo-electron microscopy and single-molecule experiments
Interests: computer-aided drug discovery; protein modelling; cheminformatics; machine learning in drug discovery
Interests: Molecular Dynamics simulations; computer-aided drug discovery; Cheminformatics; Drug Discovery by NMR
Computational methods for drug discovery have proven useful in the search for new therapeutic agents. There is a wide variety of strategies ranging from low cost pharmacophore-based methods to highly accurate techniques, for example, free energy perturbation or thermodynamic integration using molecular dynamics simulations. Recently, considerable progress has been made with protocols that combine different methods differing in computational costs and accuracy, allowing for an efficient compound screening. The purpose of this special edition “Integrative Computational Strategies for Drug Screening” is to present the state-of-the-art methodologies for in silico drug discovery, covering the integration of the many computational techniques -such as pharmacophore-based modeling, docking, molecular dynamics simulations, quantum mechanics-, and supplying the community with the most recent advances in the field.
Dr. Pilar Cossio
Dr. Claudio Cavasotto
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 papers will be 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 2000 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.
- Drug discovery
- Integrative methods
- Funnel-like strategies
- Molecular dynamics