Special Issue "Machine Learning Methods for Medicinal Chemistry"
Deadline for manuscript submissions: 25 February 2024 | Viewed by 4691
The concept of artificial intelligence (AI) is increasingly being used in predictive modeling and optimization of medical chemistry processes in drug discovery. One of the main goals of AI is to create machine learning (ML) platforms that enable gradual improvement in model performance. This Special Issue aims to introduce examples showing how current ML methods are used in various areas of the drug discovery process. The focus will be placed on some achievements using newer machine learning methods in designing tools capable of generating and assessing synthetic structures, as well as ligand binding and ADMET models.
Perspective topics include (but are not limited to):
- Recent advances in AI/ML algorithms;
- Applications of ML in structure generation;
- Prediction of target protein in drug design;
- Homology modeling/prediction of protein folding;
- Machine learning approaches to predicting protein–ligand interactions;
- In silico toxicity and ADMET modeling to optimize molecular properties;
- ML in drug metabolite and metabolic site prediction;
- ML-based biomarker discovery;
- Use of ML in synthesis planning.
Dr. Krzysztof Marciniec
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 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. Pharmaceuticals 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 2900 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.
- machine learning
- drug discovery
- in silico screening
- molecular docking
- synthesis planning
The below list represents only planned manuscripts. Some of these manuscripts have not been received by the Editorial Office yet. Papers submitted to MDPI journals are subject to peer-review.
1. Dr. Ghada Bouz (Univerzita Karlova, Farmaceutická Fakulta v Hradci Královédisabled, Hradec Kralove, Czech Republic)
2. Dr. Eliana B. Souto (Universidade do Portodisabled, Porto, Portugal)
3. Dr. Jürgen Bajorath (Universität Bonndisabled, Bonn, Germany)
4. Dr. Rafał Kurczab (Institute of Pharmacology of the Polish Academy of Sciencesdisabled, Krakow, Poland)