Innovations and Perspectives in Molecular Modeling in Chemistry: Proceedings of the CMC Doctoral Seminar – 2025

Following its success with its previous editions, the 2025 edition of the CMC PhD Students' Seminar is another landmark in the scientific dissemination of the "Molecular and Computational Chemistry: Design, Synthesis and Reactivity" research group. It is an active platform to emphasize novel developments in molecular and computational chemistry, along with the added purpose of building enriching interactions among doctoral students, researchers, and academic experts. The seminar examines significant scientific concerns at the intersection of synthesis, modeling, and applications with specific emphases on the optoelectronics and pharmacology fields. The programme is structured around four axes of excellence: (1) the synthesis and design of molecular materials from heterocyclic or conjugated systems for optoelectronic devices, with molecular modelling and property analysis; (2) the investigation of natural and synthetic heterocyclic compounds of pharmaceutical interest, by bioactivity screening and phytochemical characterisation; (3) the application of computational chemistry methods—quantum calculation, click chemistry, drug design and retrosynthetic analysis—to bioactive molecules; and (4) the application of QSAR/QSPR tools for the prediction of biological and physicochemical properties by statistical models, molecular docking, dynamic simulations, and ADME-Tox predictions. The success of this seminar is made possible by the devotion of participating researchers and doctoral candidates, and by the kindly donation of the Faculty of Science and of our academic and institutional partners. We hope that this gathering of scientists will inspire innovative research, allow interdisciplinary collaboration, and inspire new trends in molecular science.