Chemical Informatics Virtual Lab

Website: link
Focal points and main thrusts of research:

  • Cheminformatics
  • Organic semiconductors
  • Virtual chemical spaces
  • Thermodynamic consistency
  • Automation

Introduction: Research focuses on developing cheminformatic solutions for synthetic chemistry, drug- and organic semiconductor discovery. These include the investigation of available chemical spaces and their expansion options, and support for automation efforts related to research. In addition, the group is working on methods to provide a fast evaluation of the thermodynamic consistency of experimental phase equilibrium data.
Sample publications:

  1. Gergely Takács; Dávid Havasi; Márk Sándor; Zsolt Dohánics; György T.Balogh; Róbert Kiss; DIY Virtual Chemical Libraries - Novel Starting Points for Drug Discovery; ACS Med. Chem. Lett. 2023, 14, 9, 1188–1197
  2. Ruben Sanchez-Garcia; Dávid Havasi; Gergely Takács; Matthew C. Robinson; Alpha Lee; Frank von Delft; Charlotte M. Deane; CoPriNet: graph neural networks provide accurate and rapid compound price prediction for molecule prioritisation; Digital Discovery 2023, 2, 103-111
  3. Munaf, Al-Lami; Tamás, Pivarcsik; Dávid, Havasi, and László T. Mika; Isobaric Vapor–Liquid Equilibria for Binary Mixtures of Biomass-Derived Gamma-Valerolactone + 1,4-Pentanediol and 1,2-Ethanediol; J. Chem. Eng. Data 2023, 68, 4, 900–908

Awards and achievements:
Guest professors:
Group leader: Dr. Havasi Dávid