Papers citing SAVI, in silico generation of billions of easily synthesizable compounds through expert-system type rules
The freedom space – a new set of commercially available molecules for hit discovery
Molecular Informatics · 2024
Mykola Protopopov, Valentyna Tararina, Fanny Bonachéra, Igor Dziuba, Anna Kapeliukha, Serhii Hlotov, Oleksii Chuk, Gilles Marcou, Olga Klimchuk, Dragos Horvath, Erik Yeghyan, Olena Savych, Olga O. Tarkhanova, Alexandre A. Varnek, Yurii S. Moroz
Read original paper ↗ ·Structure and dynamics in drug discovery
npj Drug Discovery. · 2024
Haixin Wei, James Andrew McCammon
Read original paper ↗ ·SAVI Space—combinatorial encoding of the billion-size synthetically accessible virtual inventory
Scientific Data · 2025
Malte Korn, Philip Neville Judson, Raphael Klein, Christian Lemmen, Marc C. Nicklaus, Matthias Rarey
Read original paper ↗ ·Novel GPU Engines for Virtual Screening of Giga-Sized Libraries Identify Inhibitors of Challenging Targets
Journal of Chemical Information and Modeling · 2025
Eugene Raush, Maxim M. Totrov, Cody L. Hoop, Kevin Knowlan, Remington Bianchi, Nadya I. Tarasova
Read original paper ↗ ·Ring systems in medicinal chemistry: A cheminformatics analysis of ring popularity in drug discovery over time
European Journal of Medicinal Chemistry · 2025
Peter Ertl, Eva Altmann, Rainer Wilcken
Read original paper ↗ ·Freedom Space 3.0: ML-Assisted Selection of Synthetically Accessible Small Molecules
Journal of Chemical Information and Modeling · 2025
Anna Kapeliukha, Serhii Hlotov, Mykola Protopopov, Igor Dziuba, Maryna Vasylchuk, Dmitriy M. Panov, Olga O. Tarkhanova, Yurii S. Moroz
Read original paper ↗ ·Generative AI for navigating synthesizable chemical space
Proceedings of the National Academy of Sciences · 2025
Wenhao Gao, Shitong Luo, Connor W. Coley
Read original paper ↗ ·Scaffold‐Based Libraries Versus Make‐on‐Demand Space: A Comparative Assessment of Chemical Content
ChemMedChem · 2025
Léonard Bui, Teodora Djikić, Guillaume Bret, Frederic J.‐J. Bihel, Esther Kellenberger
Read original paper ↗ ·SLICE (SMARTS and Logic In ChEmistry): fast generation of molecules using advanced chemical synthesis logic and modern coding style
Journal of Cheminformatics · 2025
Stefi Nouleho Ilemo, Victorien Delannée, Olga Grushin, Philip Neville Judson, Hitesh Patel, Marc C. Nicklaus, Nadya I. Tarasova
Read original paper ↗ ·Advances and perspectives in computer-assisted structure elucidation: a review
Digital Discovery · 2026
Dagny Aurich, Emma Schymanski
Read original paper ↗ ·An overview of reaction outcome prediction with physics-based and data-driven methods
Chemical Society Reviews · 2026
Joonyoung F. Joung, Nicholas Casetti, Priyanka Raghavan, Connor W. Coley
Read original paper ↗ ·Yield Prediction of Organic Reactions in Biased Data Sets via Positive-Unlabeled Learning
Journal of the American Chemical Society · 2026
Florian Boser, Jan C. Spies, Frank Glorius
Read original paper ↗ ·Molecular Dynamics Workflows to Compute Large-Scale Sets of Absolute Binding Free Energies Aiding Drug Candidate and Binding Pose Selection
Journal of Chemical Theory and Computation · 2026
Sebastian Wingbermühle, Akash Deep Biswas, Domenico Bonanni, Tatiana E. Shugaeva, Davide Gadioli, Jakub Beránek, Giorgia Frumenzio, Lara Querciagrossa, Andrea Piserchia, Gianmarco Accordi, Filippo Lunghini, Carmine Talarico, Andrew P. J. Emerson, Jan Martinovič, Andrea R. Beccari, Gianluca Palermo, Erik R. Lindahl
Read original paper ↗ ·The (r)evolution of chemical space and molecular modeling: a time-resolved perspective
Journal of Computer-Aided Molecular Design · 2026
Aylin Del Moral‐Morales, Francisco Lucas Feitosa, Carolina Horta Andrade, José L. Medina‐Franco
Read original paper ↗ ·Big Data and Artificial Intelligence in Cancer Drug Discovery: Promise, Challenges, and Emerging Opportunities
Cancers · 2026
Fakhar U. Singhera, Justin M. Overhulse, Terrence M. Lee, Jonathan E. Katz, Jerry S. H. Lee, Charles E. McKenna
Read original paper ↗ ·