Nils van Staalduinen (left), Ivan Yankov (middle), Ariadna Peiro (right)
Nils van Staalduinen is a PhD candidate at the Institute for Physical Chemistry, RWTH Aachen Germany where he works under the guidance of Prof. Bannwarth, focusing on theoretical chemistry and cheminformatics. His research concentrates on MolBar, a molecular identifier for chemical structure databases. His current work is an extension of his Master’s thesis for which he won the MSE Master Award of RWTH Aachen. MolBar was launched in March 2024 and has since been downloaded several hundred times. He balances his PhD work with a role at BASF SE, where he further develops chemical database pipelines with a focus on cheminformatics algorithms that streamline molecule registration and tautomer searchers.
His CSA Trust grant funds will provide financial support for research visits to the laboratory of Professor Todd Martinez (see: https://mtzweb.stanford.edu) for the integration of MolBar into the Nanoreactor at Stanford University (CA) and for payment of travel expenses to attend two conferences – the 2024 German Cheminformatics Conference and the 2024 RDKit UGM.
Ivan Yankov is currently a PhD student at the University of Strathclyde (U.K). His research is focused on integrating Artificial Intelligence (AI) methods into computational design across drug discovery, drug development, and structure determination of biological materials. The goal is to accelerate in-silico design pipelines by modelling thermodynamic properties of nucleic acids and their complexes. Furthermore, AI NMR data analysis systems can be fine-tuned to nucleic acid and nucleic acid ligand complexes to eliminate inefficiencies and reproducibility challenges in the structure determination process from NMR data. The innovation will eliminate bottle necks in the in-silico design and structure determination stages.
Ariadna Peiro, is currently a PhD student in the Cheminformatics and Nutrition Research Group at Rivira i Virgill University, Spain. Her thesis focuses on the fields of virtual screening and drug discovery, with an emphasis on SARS-CoV-2 Proteases. She is involved in a project called NEXT-PANDEMICS that was created after the coronavirus pandemic in response to the vast amount of data generated from vaccine and antiviral research. The main objective of the project is to develop new open-source tools to enhance the effectiveness of virtual screening and predict binding affinity in silico. Additionally, these tools will be applied to determine a list of leads to search for antivirals. Moreover, this discovery would be applied to Zika and Dengue viruses. CSA Trust Grant funds will be used to attend summer courses at the Strasbourg summer school in Cheminformatics.
Chemical Structure Association Trust 