13 results on '"Adriaan P. IJzerman"'
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2. DrugEx v3: scaffold-constrained drug design with graph transformer-based reinforcement learning.
3. Papyrus: a large-scale curated dataset aimed at bioactivity predictions.
4. An exploration strategy improves the diversity of de novo ligands using deep reinforcement learning: a case for the adenosine A2A receptor.
5. Identification of novel small molecule inhibitors for solute carrier SGLT1 using proteochemometric modeling.
6. DrugEx v2: de novo design of drug molecules by Pareto-based multi-objective reinforcement learning in polypharmacology.
7. Quantitative prediction of selectivity between the A1 and A2A adenosine receptors.
8. Beyond the hype: deep neural networks outperform established methods using a ChEMBL bioactivity benchmark set.
9. Proteochemometric modelling coupled to in silico target prediction: an integrated approach for the simultaneous prediction of polypharmacology and binding affinity/potency of small molecules.
10. Benchmarking of protein descriptor sets in proteochemometric modeling (part 1): comparative study of 13 amino acid descriptor sets.
11. Benchmarking of protein descriptor sets in proteochemometric modeling (part 2): modeling performance of 13 amino acid descriptor sets.
12. Molecular bioactivity extrapolation to novel targets by support vector machines.
13. Evolutionary design of selective adenosine receptor ligands.
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