National Institute of Chemistry, Theory Department - Laboratory for Cheminformatics (Slovenia)

Browse by

Laboratory for Cheminformatics (Theory department) at National Institute of Chemistry (NIC) provides in silico tools for mechanistic and empirical modelling applicable for drug design, assessment of toxicity, and materials optimization.

Questions regarding models and in silico tools can be addressed to Prof. Dr. Marjana Novič (marjana.novic[at]ki.si) or Dr. Marjan Vračko (marjan.vracko[at]ki.si).

Collections in this community

Original NIC research

Recent Submissions

Drgan, V.; Župerl, Š.; Vračko, M.; Como, F.; Novič, M. Robust modelling of acute toxicity towards fathead minnow (Pimephales promelas) using counter-propagation artificial neural networks and genetic algorithm. SAR QSAR Environ. Res. 2016, 27, 501–519.

Published: Geven Piir (2020-10-26)

Abstract: Large worldwide use of chemicals has caused great concern about their possible adverse effects on human health, flora and fauna. Increased production of new chemicals has also increased demand for their risk assessment. Traditionally, results from animal tests have been used to assess toxicity of chemicals. However, such methods are ethically questionable since ...

EcoTox Regression