Drug-discovery and drug-development endeavors are laborious, costly and time consuming.
These programs can take upward of 12 years and cost US $2.5 billion, with a failure rate of …

Antibiotic resistance represents a global health threat, challenging the efficacy of traditional
antimicrobial agents and necessitating innovative approaches to combat infectious …

Artificial intelligence (AI) has been commoditized. It has evolved from a specialty resource to
a readily accessible tool for cancer researchers. AI-based tools can boost research …

Abstract The Global Burden of Disease report of 2019 estimated 14 million infection‐related
deaths, making it the second leading cause of death after ischaemic heart disease. Bacterial …

Deep learning has made rapid advances in modelling molecular sequencing data. Despite
achieving high performance on benchmarks, it remains unclear to what extent deep learning …

Deep learning methods have been considered promising for accelerating molecular
screening in drug discovery and material design. Due to the limited availability of labelled …

ADMETlab 3.0 is the second updated version of the web server that provides a
comprehensive and efficient platform for evaluating ADMET-related parameters as well as …

Ionizable lipids are a key component of lipid nanoparticles, the leading nonviral messenger
RNA delivery technology. Here, to advance the identification of ionizable lipids beyond …

Deep learning models have revolutionized numerous fields, yet their decision-making
processes often remain opaque, earning them the characterization of “black-box” models …

The rapid emergence of large language model (LLM) technology presents promising
opportunities to facilitate the development of synthetic reactions. In this work, we leveraged …