Molecular representations in AI-driven drug discovery: a review and practical guide von David, Laurianne, Thakkar, Amol, Mercado, Rocío, Engkvist, Ola

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In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications von Mercado, Rocío, Fu, Rueih-Sheng, Yakutovich, Aliaksandr V, Talirz, Leopold, Haranczyk, Maciej, Smit, Berend

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Comparative Study of Deep Generative Models on Chemical Space Coverage von Zhang, Jie, Mercado, Rocío, Engkvist, Ola, Chen, Hongming

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De Novo Drug Design Using Reinforcement Learning with Graph-Based Deep Generative Models von Atance, Sara Romeo, Diez, Juan Viguera, Engkvist, Ola, Olsson, Simon, Mercado, Rocío

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Data Sharing in Chemistry: Lessons Learned and a Case for Mandating Structured Reaction Data von Mercado, Rocío, Kearnes, Steven M., Coley, Connor W.

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Exploring Graph Traversal Algorithms in Graph-Based Molecular Generation von Mercado, Rocío, Bjerrum, Esben J., Engkvist, Ola

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Do Chemformers Dream of Organic Matter? Evaluating a Transformer Model for Multistep Retrosynthesis von Westerlund, Annie M., Manohar Koki, Siva, Kancharla, Supriya, Tibo, Alessandro, Saigiridharan, Lakshidaa, Kabeshov, Mikhail, Mercado, Rocío, Genheden, Samuel

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A comprehensive review of emerging approaches in machine learning for de novo PROTAC design von Gharbi, Yossra, Mercado, Rocío

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Combined Nuclear Magnetic Resonance and Molecular Dynamics Study of Methane Adsorption in M2(dobdc) Metal–Organic Frameworks von Witherspoon, Velencia J, Mercado, Rocío, Braun, Efrem, Mace, Amber, Bachman, Jonathan, Long, Jeffrey R, Blümich, Bernhard, Smit, Berend, Reimer, Jeffrey A

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Graph networks for molecular design von Mercado, Rocío, Rastemo, Tobias, Lindelöf, Edvard, Klambauer, Günter, Engkvist, Ola, Chen, Hongming, Jannik Bjerrum, Esben

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Modeling PROTAC degradation activity with machine learning von Ribes, Stefano, Nittinger, Eva, Tyrchan, Christian, Mercado, Rocío

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Corrigendum to “Modeling PROTAC degradation activity with machine learning” [Artif. Intell. Life Sci. 6 (2024) 100104] von Ribes, Stefano, Nittinger, Eva, Tyrchan, Christian, Mercado, Rocío

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Corrigendum to “Modeling PROTAC degradation activity with machine learning” [Artificial Intelligence in the Life Sciences 6 (2024) 100104] von Ribes, Stefano, Nittinger, Eva, Tyrchan, Christian, Mercado, Rocío

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Combined Nuclear Magnetic Resonance and Molecular Dynamics Study of Methane Adsorption in M 2 (dobdc) Metal–Organic Frameworks von Witherspoon, Velencia J., Mercado, Rocío, Braun, Efrem, Mace, Amber, Bachman, Jonathan, Long, Jeffrey R., Blümich, Bernhard, Smit, Berend, Reimer, Jeffrey A.

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Consumption of Galactose by Trypanosoma cruzi Epimastigotes Generates Resistance against Oxidative Stress von Lobo-Rojas, Ángel, Quintero-Troconis, Ender, Rondón-Mercado, Rocío, Pérez-Aguilar, Mary Carmen, Concepción, Juan Luis, Cáceres, Ana Judith

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Interaction of Trypanosoma evansi with the plasminogen-plasmin system von Acosta, Héctor, Rondón-Mercado, Rocío, Avilán, Luisana, Concepción, Juan Luis

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Practical notes on building molecular graph generative models von Mercado, Rocío, Rastemo, Tobias, Lindelöf, Edvard, Klambauer, Günter, Engkvist, Ola, Chen, Hongming, Bjerrum, Esben Jannik

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Multifactorial impact of family environment in bullying among boys and girls von Orozco Vargas, Arturo Enrique, María del Rocío Mercado Monjardín

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A comprehensive review of emerging approaches in machine learning for PROTAC design von Gharbi, Yossra, Mercado, Rocío

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Subcellular localization of glycolytic enzymes and characterization of intermediary metabolism of Trypanosoma rangeli von Rondón-Mercado, Rocío, Acosta, Héctor, Cáceres, Ana J, Quiñones, Wilfredo, Concepción, Juan Luis

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