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Structure‐based identification of dual ligands at the A 2A R and PDE10A with anti‐proliferative effects in lung cancer cell‐lines
Leen Kalash, Ian Winfield, Dewi Safitri, Marcel Bermudez, Sabrina Carvalho, Robert Glen, Graham Ladds, Andreas Bender
Mar 03, 2021
Abstract: Enhanced/prolonged cAMP signalling has been suggested as a suppressor of cancer proliferation. Interestingly, two key modulators that elevate cAMP, the A2A receptor (A2AR) and phosphodiesterase 10A (PDE10A), are...
Comparison of structure- and ligand-based scoring functions for deep generative models
Abstract: Deep generative models have shown the ability to devise both valid and novel chemistry, which could significantly accelerate the identification of bioactive compounds. Many current models, however, use molecular...
RESEARCH ARTICLE In Silico Structure Generation: Recent Developments Applications and Challenges Artificial Intelligence AI Structure-based drug design SBDD ligand-based drug design LBDD Deep learning Generative models recurrent neural network Molecular docking reinforcement learning De novo design Quantitative structure–activity relationship QSAR