Computational Intelligence (CI) Tools in Applications of Pharmaceutics

A special issue of Pharmaceutics (ISSN 1999-4923). This special issue belongs to the section "Pharmaceutical Technology, Manufacturing and Devices".

Deadline for manuscript submissions: 30 September 2024 | Viewed by 1267

Special Issue Editors


E-Mail Website
Guest Editor
Chair and Department of Pharmaceutical Technology and Biopharmaceutics, Faculty of Pharmacy, Jagiellonian University-Medical College, Medyczna 9 St, 30-688 Kraków, Poland
Interests: pharmaceutical technology; machine learning; solid dosage forms; drug dissolution; biopharmaceutics
Special Issues, Collections and Topics in MDPI journals

E-Mail Website
Guest Editor
Chair and Department of Pharmaceutical Technology and Biopharmaceutics, Faculty of Pharmacy, Jagiellonian University-Medical College, Medyczna 9 St, 30-688 Kraków, Poland
Interests: artificial intelligence; machine learning; pulmonary drug delivery; particle technology; spray drying; biopharmaceutics; image processing and analysis
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

This is the second edition of a previous Special Issue: Computational Intelligence (CI) Tools in Drug Discovery and Design.

https://www.mdpi.com/journal/pharmaceutics/special_issues/CI_drug_design

The demand for new drugs has increased in recent decades. Therefore, the discovery and development of new drugs and their pharmaceutical forms should be fast and efficient, while maintaining high quality. This may require the use of computational intelligence (CI) tools. CI usually refers to a program that is able to solve complex problems without any prior knowledge of a phenomenon, by learning from data or experimental observations. Computers currently surpass the human brain in terms of data processing, and, if properly designed, computer programs could significantly accelerate the development of new drugs. Moreover, CI tools could help to discover complex and sometimes unobvious interactions between drugs and biological targets.

This Special Issue of Pharmaceutics seeks to gather novel and interesting scientific research findings regarding the application of computational intelligence tools in drug discovery and development. The focus will be on research articles and reviews on drug dosage forms and novel substances whose development is motivated by computational intelligence tools. Studies on other technological and pharmaceutical aspects of computer-aided drug design will also be welcome.

Dr. Jakub Szlęk
Dr. Adam Pacławski
Guest Editors

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. Pharmaceutics 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.

Keywords

  • machine learning in drug design and development artificial intelligence
  • data science
  • heuristic modeling of pharmaceutical processes
  • QSPR models

Published Papers (1 paper)

Order results
Result details
Select all
Export citation of selected articles as:

Research

16 pages, 3296 KiB  
Article
Integrated QSAR Models for Prediction of Serotonergic Activity: Machine Learning Unveiling Activity and Selectivity Patterns of Molecular Descriptors
by Natalia Łapińska, Adam Pacławski, Jakub Szlęk and Aleksander Mendyk
Pharmaceutics 2024, 16(3), 349; https://doi.org/10.3390/pharmaceutics16030349 - 01 Mar 2024
Viewed by 926
Abstract
Understanding the features of compounds that determine their high serotonergic activity and selectivity for specific receptor subtypes represents a pivotal challenge in drug discovery, directly impacting the ability to minimize adverse events while maximizing therapeutic efficacy. Up to now, this process has been [...] Read more.
Understanding the features of compounds that determine their high serotonergic activity and selectivity for specific receptor subtypes represents a pivotal challenge in drug discovery, directly impacting the ability to minimize adverse events while maximizing therapeutic efficacy. Up to now, this process has been a puzzle and limited to a few serotonergic targets. One approach represented in the literature focuses on receptor structure whereas in this study, we followed another strategy by creating AI-based models capable of predicting serotonergic activity and selectivity based on ligands’ representation by molecular descriptors. Predictive models were developed using Automated Machine Learning provided by Mljar and later analyzed through the SHAP importance analysis, which allowed us to clarify the relationship between descriptors and the effect on activity and what features determine selective affinity for serotonin receptors. Through the experiments, it was possible to highlight the most important features of ligands based on highly efficient models. These features are discussed in this manuscript. The models are available in the additional modules of the SerotoninAI application called “Serotonergic activity” and “Selectivity”. Full article
Show Figures

Graphical abstract

Back to TopTop