ChemMORT: an automatic ADMET optimization platform using deep learning and multi-objective particle swarm optimization.

Drug discovery and development constitute a laborious and costly undertaking. The success of a drug hinges not only good efficacy but also acceptable absorption, distribution, metabolism, elimination, and toxicity (ADMET) properties. Overall, up to 50% of drug development failures have been contributed from undesirable ADMET profiles.

Pushing the Boundaries of Molecular Property Prediction for Drug Discovery with Multitask Learning BERT Enhanced by SMILES Enumeration.

Accurate prediction of pharmacological properties of small molecules is becoming increasingly important in drug discovery. Traditional feature-engineering approaches heavily rely on handcrafted descriptors and/or fingerprints, which need extensive human expert knowledge. With the rapid progress of artificial intelligence technology, data-driven deep learning methods have shown unparalleled advantages over feature-engineering-based methods.

ABC-Net: a divide-and-conquer based deep learning architecture for SMILES recognition from molecular images.

Structural information for chemical compounds is often described by pictorial images in most scientific documents, which cannot be easily understood and manipulated by computers. This dilemma makes optical chemical structure recognition (OCSR) an essential tool for automatically mining knowledge from an enormous amount of literature. However, existing OCSR methods fall far short of our expectations for realistic requirements due to their poor recovery accuracy.