Welcome to The Drug Discovery Lab of the Department of Pharmacy at University of Naples, Federico II, Italy. We are interested in developing new strategies for drug design and discovery by integrating informatics, chemistry, biology, and medicine. Most of the work conducted in our group is aimed at developing and applying new computational approaches to accelerate the discovery of drug-like compounds. We have several years experience in supporting interdisciplinary medicinal chemistry programs through molecular modeling approaches:
- ligand- and structure-based virtual screening;
- bioinformatics;
- machine learning;
- deep learning;
- polypharmacology approaches;
- homology modeling;
- QSAR and 3D QSAR;
- pharmacophore development;
- docking strategies;
- ab initio methods;
- molecular dynamics (MD) simulations coupled with first-principles-based computational methods (e.g. QM/MM simulations) and enhanced sampling techniques for free energy estimation.
With this general idea in mind, and in active collaboration with other biologists and pharmacologists, our group is dedicated to establish a strong and creative research program that applies state-of-the-art chemical approaches to biological problems impacting diagnosis, prevention and treatment of human diseases.
The Drug Discovery Lab has access to a state-of-the-art computational infrastructure that leverages the synergistic coupling of CPUs, GPUs, displays, and storage. The hybrid HPC consists of :
- 624 total compute cores, comprising 560 Intel® Xeon® Gold processors and 64 AMD® EPYC® processors
- NVIDIA® Tesla® V100 GPUs
- storage system dedicated to large-scale data archiving and rapid retrieval
- 8 user workstations equipped with NVIDIA® Tesla® K20m, RTX A2000, T1000 GPUs
CPU computing
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GPU Computing
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Molecular modeling and simulation
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ab-initio calculations
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Molecular Dynamics
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Structural Database Analysis
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Design: DDLAB