International Meeting on Theoretical and Experimental Chemistry: How to Design and Study New Compounds with Potential Application

Training Lecture and Workshops

The Conference will feature the following training lecture and workshops (afternoons of Tuesday 1^st Dec and Wednesday 2^nd Dec, morning of Thursday 3^rd Dec.) which you can select at the registration time.

 

	Including bulk solvation contributions during excited-state calculations.   During this lecture I will introduce several concepts needed for properly including solvent effects during excited-state calculations, considering ground-state absorption, fluorescence, as well as excited-state absorption. Various models and approximations will be presented and their adequacy discussed. Selected examples allowing to relate the photophysical problem under investigation to the impact of methodological choices will be shown and discussed. Inputs and outputs will be described and shared for both absorption and emission, allowing the attendees to learn how to extract the data from a practical calculations.   Training Lecture host: Professor Denis Jacquemin (Département Chimie, Nantes Université, France)
	Rethinking Drug Design: From Classical to New Approaches. Computer-Aided Drug Design (CADD) plays a crucial role in modern therapeutic research by predicting pharmacokinetic properties and modeling drug-receptor interactions. This interactive workshop aims to introduce students and researchers to fundamental chemoinformatics and bioinformatics resources through practical, hands-on molecular docking studies. Participants will learn the essential steps of virtual screening by evaluating known inhibitors of Estrogen Receptor Alpha, a key therapeutic target in breast cancer. Attendees will prepare protein structures using the Protein Data Bank and Swiss-PdbViewer, perform energy minimization, and validate receptor structures using tools like ERRAT and PROCHECK. The workshop covers the complete docking workflow, including identifying bioactive ligands via ChEMBL, filtering molecules based on cytotoxicity profiles using AI models, and generating 3D conformers. Participants will configure and run automated molecular docking simulations using AutoDock Vina, followed by visualizing and analyzing protein-ligand interactions and binding affinities in Discovery Studio. Additionally, the session introduces DiffDock, a cutting-edge AI-based generative model, to compare classical approaches with new diffusion model methodologies. By the end of the session, participants will have practical experience in conducting virtual screening, understanding the inhibition of proliferative signaling pathways, and applying both classical and AI-driven computational methods in modern drug design. Workshop host: Dr Edgar Del Carpio (Central University of Venezuela; University of Wrocław)
	What Makes a Molecule a Drug? From Molecular Properties to Computational Drug Design. Drug discovery is not simply finding a molecule that binds to a biological target. A promising drug candidate must also balance physicochemical, structural, pharmacokinetic and biological properties to achieve its site of action, interact properly and produce the desired therapeutic effect. This workshop will explore concepts from chemistry (molecular weight, lipophilicity, hydrogen bonding, polarity, ionisation and molecular shape) and link these properties to permeability, solubility, absorption, metabolism and toxicity. We will see with real drug molecules examples, how computational chemistry and cheminformatics can help us to evaluate and compare compounds before they reach the laboratory. Not only do we want to learn computational tools, but we also want to understand how a chemist can use molecular properties to make better drugs. Workshop host: MSc Chaitali Barman (University of Wrocław)