Table 4. Leading Cutting-Edge AI/ML-Based Organizations Providing Innovation in Drug Discovery.

vendor	application	CI	SBDD	main function	Web site
Exscientiaa	Centaur Chemist	√	√	uses AI to learn best-practices from drug discovery data and experienced drug hunters	https://www.exscientia.ai/
Insilico Medicine	Chemistry42	√	√	AI/DL generative platform for de novo drug design	https://insilico.com/chemistry42
Atomwisea	Services Options	√	√	utilizes deep-learning AI technology for structure-based small-molecule drug discovery.	https://www.atomwise.com/ (ref (74))
Cyclica	Ligand Design, Ligand Express	√	√	apply a combination of computational biophysics and ML to design novel drugs	https://www.cyclicarx.com/ (ref 75)
XtalPi	RENOVA	√	√	generate novel drug-like molecules by combining QM and AI; predict crystal formation of small molecules	https://www.xtalpi.com/en/
Recursion	ReChem, RePredict, ReAnalyze	√	√	develop novel chemical compounds by utilizing AI to conduct experimental biology, at scale, by testing thousands of compounds on hundreds of cellular disease models in parallel	https://www.recursion.com/
IBMa	Generative Models	√	√	develop new AI methods for de novo compound generation as well as methods for retrosynthetic analysis to accelerate drug discovery	https://research.ibm.com/science/generative-models/
1910 Geneticsa	ELVIS, ROSALYND	√	√	discover new drugs using computation, physics, and ML; develop a robust in silico platform utilizing AI/ML methods	https://1910genetics.com/
Insitroa		√	√	Insitro is a drug discovery and development startup that utilizes ML and biology to transform drug discovery	https://insitro.com/
OneThree Biotecha		√	√	combining systems biology with AI to uncover new insights and build next-generation drug discovery	https://onethree.bio/ (ref (76))
Iktos	Makya, Spaya	√	√	AI/DL platforms for generative de novo drug design and retrosynthetic analysis	https://iktos.ai/
DeepMind	AlphaFold		√	uses AI to accelerate drug discovery; discovered one of the most successful protein structure prediction algorithms, Alphafold 2.0	https://deepmind.com/
ACELLERA	PlayMolecule	√	√	one-click molecular discovery platform consisting of innovative MD- and DL-based tools that transcend the drug discovery continuum design paradigm	https://www.acellera.com/products/playmolecule/
Glamorous AI (now X-Chem)	ROSALINDAI	√	√	SaaS platform for AI/ML-based drug discovery; largest repository of state-of-the-art AI/ML-based models employed for applications including de novo generative design	https://www.glamorous.ai/rosalindai
BenevolentAIa	The Benevolent Platform	√	√	knowledge graph-based platform for drug discovery	https://www.benevolent.com/

^aDrug discovery companies which may not offer access to AI/ML tools and applications.