5 citations · 8 across the 4 of their papers we have counts for
4 papers
LLamol: A Dynamic Multi-Conditional Generative Transformer for De Novo Molecular Design
Niklas Dobberstein, Astrid Maass, Jan Hamaekers
Generative models have demonstrated substantial promise in Natural Language Processing (NLP) and have found application in designing molecules, as seen in General Pretrained Transf…
The octet rule in chemical space: Generating virtual molecules
Rafel Israels, Astrid Maaß, Jan Hamaekers
We present a generator of virtual molecules that selects valid chemistry on the basis of the octet rule. Also, we introduce a mesomer group key that allows a fast detection of dupl…
Grid enabled virtual screening against malaria
N. Jacq, J. Salzemann, F. Jacq +11
WISDOM is an international initiative to enable a virtual screening pipeline on a grid infrastructure. Its first attempt was to deploy large scale in silico docking on a public gri…
Large Scale In Silico Screening on Grid Infrastructures
N. Jacq, V. Breton, H. -Y. Chen +17
Large-scale grid infrastructures for in silico drug discovery open opportunities of particular interest to neglected and emerging diseases. In 2005 and 2006, we have been able to d…