4 papers
MADD: Multi-Agent Drug Discovery Orchestra
Gleb V. Solovev, Alina B. Zhidkovskaya, Anastasia Orlova +18
Hit identification is a central challenge in early drug discovery, traditionally requiring substantial experimental resources. Recent advances in artificial intelligence, particula…
Pharmacophore-Guided Generative Design of Novel Drug-Like Molecules
Ekaterina Podplutova, Anastasia Vepreva, Olga A. Konovalova +3
The integration of artificial intelligence (AI) in early-stage drug discovery offers unprecedented opportunities for exploring chemical space and accelerating hit-to-lead optimizat…
Benchmarking Agentic Systems in Automated Scientific Information Extraction with ChemX
Anastasia Vepreva, Julia Razlivina, Maria Eremeeva +10
The emergence of agent-based systems represents a significant advancement in artificial intelligence, with growing applications in automated data extraction. However, chemical info…
Hybrid Generative AI for De Novo Design of Co-Crystals with Enhanced Tabletability
Nina Gubina, Andrei Dmitrenko, Gleb Solovev +7
Co-crystallization is an accessible way to control physicochemical characteristics of organic crystals, which finds many biomedical applications. In this work, we present Generativ…