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2025	Evaluating AutoGrow4 – an open-source toolkit for semi-automated computer-aided drug discovery Expert Opinion on Drug Discovery Davide Bassani, Matteo Pavan, Stefano Moro
2025	Crossover operators for molecular graphs with an application to virtual drug screening Journal of Cheminformatics Nico Domschke, Bruno J. Schmidt, Thomas Gatter, Richard Golnik, Paul Eisenhuth, Fabian Liessmann, Jens Meiler, Peter F. Stadler
2025	Multi-Criteria Decision Analysis in Drug Discovery Applied Biosciences Rafał A. Bachorz, Michael S. Lawless, David W. Miller, Jeremy O. Jones
2025	Bayesian illumination: Inference and quality-diversity accelerate generative molecular models SciPost Chemistry Jonas Verhellen
2024	Introducing SpaceGA: A Search Tool to Accelerate Large Virtual Screenings of Combinatorial Libraries Journal of Chemical Information and Modeling Laust Moesgaard, Jacob Kongsted
2024	Balancing exploration and exploitation in de novo drug design Digital Discovery Maxime Langevin, Marc Bianciotto, Rodolphe Vuilleumier
2024	Recent Advances in Automated Structure-Based De Novo Drug Design Journal of Chemical Information and Modeling Yidan Tang, Rocco Moretti, Jens Meiler
2024	Enhancing SILCS-MC via GPU Acceleration and Ligand Conformational Optimization with Genetic and Parallel Tempering Algorithms The Journal of Physical Chemistry B Mingtian Zhao, Wenbo Yu, Alexander D. MacKerell
2024	A review of the current trends in computational approaches in drug design and metabolism Discover Public Health Russell B. O. Ouma, Silas M. Ngari, Joshua K. Kibet
2024	Identification of selective inhibitors for phosphodiesterase 5A using e-pharmacophore modelling and large-scale virtual screening-based structure guided drug discovery approaches Journal of Biomolecular Structure and Dynamics Arooma Maryam, Abdul Rauf Siddiqi, Sundeep Chaitanya Vedithi, Abdulilah Ece, Rana Rehan Khalid
2023	Impact of Applicability Domains to Generative Artificial Intelligence ACS Omega Maxime Langevin, Christoph Grebner, Stefan Güssregen, Susanne Sauer, Yi Li, Hans Matter, Marc Bianciotto
2023	Determining best practices for using genetic algorithms in molecular discovery The Journal of Chemical Physics Brianna L. Greenstein, Danielle C. Elsey, Geoffrey R. Hutchison
2023	A molecule perturbation software library and its application to study the effects of molecular design constraints Journal of Cheminformatics Alan Kerstjens, Hans De Winter
2023	Integrating structure-based approaches in generative molecular design Current Opinion in Structural Biology Morgan Thomas, Andreas Bender, Chris de Graaf
2023	Docking-based generative approaches in the search for new drug candidates Drug Discovery Today Tomasz Danel, Jan Łęski, Sabina Podlewska, Igor T. Podolak
2022	LEADD: Lamarckian evolutionary algorithm for de novo drug design Journal of Cheminformatics Alan Kerstjens, Hans De Winter
2022	Methods in Molecular Biology Morgan Thomas, Andrew Boardman, Miguel Garcia-Ortegon, Hongbin Yang, Chris de Graaf, Andreas Bender
2022	Parallel tempered genetic algorithm guided by deep neural networks for inverse molecular design Digital Discovery AkshatKumar Nigam, Robert Pollice, Alán Aspuru-Guzik
2022	Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation Journal of Cheminformatics Morgan Thomas, Noel M. O’Boyle, Andreas Bender, Chris de Graaf
2022	2022 IEEE International Conference on Bioinformatics and Biomedicine (BIBM) Yurim Lee, Kyudam Choi, Cheongwon Kim
2022	Systemic evolutionary chemical space exploration for drug discovery Journal of Cheminformatics Chong Lu, Shien Liu, Weihua Shi, Jun Yu, Zhou Zhou, Xiaoxiao Zhang, Xiaoli Lu, Faji Cai, Ning Xia, Yikai Wang