Head of Core Facility
István Mándity Dr.
György Tibor Balogh Prof. Dr.
Core Facility Address
Department of Organic Chemistry
H-1092 Budapest,
Hőgyes Endre u. 7-9.
Contact E-mail
insilico.medchem@semmelweis.hu
Number of staff
5
Quality Control
ISO 9001
What we offer
- Comprehensive in silico early ADME service (prediction of molecular properties).
- Structure- and ligand-based HIT identification (in silico screening via pharmacophore modelling and docking).
- Lead discovery and optimization (prediction biological of activity, structure-activity relationship analysis and evaluation).
Why work with us
Combined with our molecular database, we offer high-throughput in silico prediction for rapid lead selection and characterization. Selected compounds can be evaluated using quantum chemical and molecular dynamics calculations, and small molecule–macromolecule interactions are predicted using machine learning methods.
Our equipment
- ACD/Labs ChemFolder 2014
- Schrödinger computational platform: Desmond, Jaguar, Maestro, Prime, PrimeX, PyMOL
- ACD/Percepta, ADME Suite, Tox Suite
References
- Collaboration with TargetEx Biosciences Ltd.: https://doi.org/10.3390/molecules24203641
https://doi.org/10.1093/nar/gkaa950
https://doi.org/10.1016/j.ejps.2023.106514
Gallery
7images
