Molecular Docking and Dynamics in Drug Discovery

Dear Colleagues,

Molecular docking and molecular dynamics (MD) simulations are foundational pillars of modern structure-based drug discovery (SBDD). These computational techniques provide critical insights into ligand–receptor interactions, accelerating the identification and optimization of novel therapeutic candidates.

Despite significant progress, challenges remain in areas such as scoring function accuracy, the comprehensive treatment of protein flexibility, and the predictive power of simulations. This Special Issue invites original research, methodological advancements, and critical reviews addressing the forefront of this dynamic field.

We seek submissions detailing new methodologies (including AI/ML integration), innovative applications showcasing SBDD campaigns, and insightful critical reviews on the strengths and limitations of current computational tools. For original research articles, in vitro experimental validation of key computational findings is required, and this requirement should be clearly emphasized in the manuscript summary. This will ensure alignment with the scope of the Special Issue and prevent potential misunderstandings regarding purely in silico studies.

Furthermore, contributions that champion Open Science principles—such as open-source software, benchmark datasets, and reproducible workflows—are strongly encouraged.

Dr. Črtomir Podlipnik
Guest Editor

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 250 words) can be sent to the Editorial Office for assessment.

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. Biomolecules is an international peer-reviewed open access monthly 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 2700 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.