Search Results - "Mercado, Rocío"

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

“…The technological advances of the past century, marked by the computer revolution and the advent of high-throughput screening technologies in drug discovery,…”
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In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications by Mercado, Rocío, Fu, Rueih-Sheng, Yakutovich, Aliaksandr V, Talirz, Leopold, Haranczyk, Maciej, Smit, Berend

“…Here, we present a database of 69 840 largely novel covalent organic frameworks assembled in silico from 666 distinct organic linkers and four established…”
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De Novo Drug Design Using Reinforcement Learning with Graph-Based Deep Generative Models by Atance, Sara Romeo, Diez, Juan Viguera, Engkvist, Ola, Olsson, Simon, Mercado, Rocío

“…Machine learning provides effective computational tools for exploring the chemical space via deep generative models. Here, we propose a new reinforcement…”
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Comparative Study of Deep Generative Models on Chemical Space Coverage by Zhang, Jie, Mercado, Rocío, Engkvist, Ola, Chen, Hongming

“…In recent years, deep molecular generative models have emerged as promising methods for de novo molecular design. Thanks to the rapid advance of deep learning…”
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Data Sharing in Chemistry: Lessons Learned and a Case for Mandating Structured Reaction Data by Mercado, Rocío, Kearnes, Steven M., Coley, Connor W.

“…The past decade has seen a number of impressive developments in predictive chemistry and reaction informatics driven by machine learning applications to…”
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Exploring Graph Traversal Algorithms in Graph-Based Molecular Generation by Mercado, Rocío, Bjerrum, Esben J., Engkvist, Ola

“…Here, we explore the impact of different graph traversal algorithms on molecular graph generation. We do this by training a graph-based deep molecular…”
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Do Chemformers Dream of Organic Matter? Evaluating a Transformer Model for Multistep Retrosynthesis by Westerlund, Annie M., Manohar Koki, Siva, Kancharla, Supriya, Tibo, Alessandro, Saigiridharan, Lakshidaa, Kabeshov, Mikhail, Mercado, Rocío, Genheden, Samuel

“…Synthesis planning of new pharmaceutical compounds is a well-known bottleneck in modern drug design. Template-free methods, such as transformers, have recently…”
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A comprehensive review of emerging approaches in machine learning for de novo PROTAC design by Gharbi, Yossra, Mercado, Rocío

“…Targeted protein degradation (TPD) is a rapidly growing field in modern drug discovery that aims to regulate the intracellular levels of proteins by harnessing…”
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Graph networks for molecular design by Mercado, Rocío, Rastemo, Tobias, Lindelöf, Edvard, Klambauer, Günter, Engkvist, Ola, Chen, Hongming, Jannik Bjerrum, Esben

“…Deep learning methods applied to chemistry can be used to accelerate the discovery of new molecules. This work introduces GraphINVENT, a platform developed for…”
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Modeling PROTAC degradation activity with machine learning by Ribes, Stefano, Nittinger, Eva, Tyrchan, Christian, Mercado, Rocío

“…PROTACs are a promising therapeutic modality that harnesses the cell’s built-in degradation machinery to degrade specific proteins. Despite their potential,…”
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Combined Nuclear Magnetic Resonance and Molecular Dynamics Study of Methane Adsorption in M2(dobdc) Metal–Organic Frameworks by Witherspoon, Velencia J, Mercado, Rocío, Braun, Efrem, Mace, Amber, Bachman, Jonathan, Long, Jeffrey R, Blümich, Bernhard, Smit, Berend, Reimer, Jeffrey A

“…We examine the diffusion of methane in the metal–organic frameworks M2(dobdc) (M = Mg, Ni, Zn; dobdc4– = 2,5-dioxido-1,4-benzenedicarboxylate) as a function of…”
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Combined Nuclear Magnetic Resonance and Molecular Dynamics Study of Methane Adsorption in M 2 (dobdc) Metal–Organic Frameworks by Witherspoon, Velencia J., Mercado, Rocío, Braun, Efrem, Mace, Amber, Bachman, Jonathan, Long, Jeffrey R., Blümich, Bernhard, Smit, Berend, Reimer, Jeffrey A.

“…We examine the diffusion of methane in the metal–organic frameworks M2(dobdc) (M = Mg, Ni, Zn; dobdc4– = 2,5-dioxido-1,4-benzenedicarboxylate) as a function of…”
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Interaction of Trypanosoma evansi with the plasminogen-plasmin system by Acosta, Héctor, Rondón-Mercado, Rocío, Avilán, Luisana, Concepción, Juan Luis

“…[Display omitted] •T. evansi binds plasminogen and plasmin on the plasmatic membrane surface.•The binding of plasminogen and plasmin on the surface of T…”
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Consumption of Galactose by Trypanosoma cruzi Epimastigotes Generates Resistance against Oxidative Stress by Lobo-Rojas, Ángel, Quintero-Troconis, Ender, Rondón-Mercado, Rocío, Pérez-Aguilar, Mary Carmen, Concepción, Juan Luis, Cáceres, Ana Judith

“…In this study, we demonstrate that Trypanosoma cruzi epimastigotes previously grown in LIT medium supplemented with 20 mM galactose and exposed to sub-lethal…”
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Practical notes on building molecular graph generative models by Mercado, Rocío, Rastemo, Tobias, Lindelöf, Edvard, Klambauer, Günter, Engkvist, Ola, Chen, Hongming, Bjerrum, Esben Jannik

“…Here are presented technical notes and tips on developing graph generative models for molecular design. Although this work stems from the development of…”
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Subcellular localization of glycolytic enzymes and characterization of intermediary metabolism of Trypanosoma rangeli by Rondón-Mercado, Rocío, Acosta, Héctor, Cáceres, Ana J, Quiñones, Wilfredo, Concepción, Juan Luis

“…Trypanosoma rangeli is a hemoflagellate protist that infects wild and domestic mammals as well as humans in Central and South America. Although this parasite…”
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Multifactorial impact of family environment in bullying among boys and girls by Orozco Vargas, Arturo Enrique, María del Rocío Mercado Monjardín

“…Few studies have used path analysis in order to explore the magnitude of family factors associated with violence in schools. With the purpose of filling this…”
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Adenosine deaminase in experimental trypanosomiasis: future implications by Pérez-Aguilar, Mary Carmen, Rondón-Mercado, Rocío

“…The adenosine deaminase represents a control point in the regulation of extracellular adenosine levels, thus playing a critical role in the modulation of…”
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What Are the Best Materials To Separate a Xenon/Krypton Mixture? by Simon, Cory M, Mercado, Rocio, Schnell, Sondre K, Smit, Berend, Haranczyk, Maciej

“…Accelerating progress in the discovery and deployment of advanced nanoporous materials relies on chemical insight and structure–property relationships for…”
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Creencias sobre la violencia y sus efectos en la prevalencia de la violencia en el noviazgo by Orozco Vargas, Arturo Enrique, Mercado Monjardín, María del Rocío, García López, Georgina Isabel, Venebra Muñoz, Arturo, Aguilera Reyes, Ulises

“…La violencia en el noviazgo es un fenómeno multifactorial que requiere de estudios que profundicen respecto a los efectos que tienen las creencias culturales…”
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