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structure determination Absolute configuration VCD VCD data

The software for the IUPAC Chemical Identifier, InChI, is extraordinarily reliable. It has been tested on large databases around the world, and has proved itself to be an essential tool in the handling and integration of large...

PubChem InChI InChIKey RInChI

Measurements of protein-ligand interactions have reproducibility limits due to experimental errors. Any model based on such assays will consequentially have such unavoidable errors influencing their performance which should...

Uncertainty estimation target prediction Applicability Domain Experimental error Probabilistic random forest

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 descriptors or...

Artificial Intelligence De novo design Structure-based drug design Molecular docking QSAR AI reinforcement learning Generative models recurrent neural network SBDD Quantitative structure–activity relationship Deep learning ligand-based drug design LBDD