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High-throughput and in silico screenings in drug discovery

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Pages 947-959 | Published online: 20 Aug 2009

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Kavita Kumari Kakarala & Kaiser Jamil. (2016) Biased signaling: potential agonist and antagonist of PAR2. Journal of Biomolecular Structure and Dynamics 34:6, pages 1363-1376.
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Gary W Caldwell. (2015) In silico tools used for compound selection during target-based drug discovery and development. Expert Opinion on Drug Discovery 10:8, pages 901-923.
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Chanin Nantasenamat, Chartchalerm Isarankura-Na-Ayudhya & Virapong Prachayasittikul. (2010) Advances in computational methods to predict the biological activity of compounds. Expert Opinion on Drug Discovery 5:7, pages 633-654.
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Hugo O Villar & Mark R Hansen. (2009) Design of chemical libraries for screening. Expert Opinion on Drug Discovery 4:12, pages 1215-1220.
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Paola Ruiz Puentes, Laura Rueda-Gensini, Natalia Valderrama, Isabela Hernández, Cristina González, Laura Daza, Carolina Muñoz-Camargo, Juan C. Cruz & Pablo Arbeláez. (2022) Predicting target–ligand interactions with graph convolutional networks for interpretable pharmaceutical discovery. Scientific Reports 12:1.
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Abhik Paul, Tanmoy Guria, Puspita Roy & Arindam Maity. (2022) Recent Development of Heterocyclic Compounds with Indazole Moiety as Potential Antiparasitic Agents. Current Topics in Medicinal Chemistry 22:14, pages 1160-1176.
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Beatriz Mayol, Paula Díez, Alfredo Sánchez, Cristina de la Torre, Anabel Villalonga, Elena Lucena-Sánchez, Félix Sancenón, Paloma Martínez-Ruiz, Diana Vilela, Ramón Martínez-Máñez & Reynaldo Villalonga. (2021) A glutathione disulfide-sensitive Janus nanomachine controlled by an enzymatic AND logic gate for smart delivery. Nanoscale 13:44, pages 18616-18625.
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Valeria Scardino, Mariela Bollini & Claudio N. Cavasotto. (2021) Combination of pose and rank consensus in docking-based virtual screening: the best of both worlds. RSC Advances 11:56, pages 35383-35391.
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Ying C Henderson, Abdallah S R Mohamed, Anastasios Maniakas, Yunyun Chen, Reid T Powell, Shaohua Peng, Maria Cardenas, Michelle D Williams, Diana Bell, Mark E Zafereo, Rui Jennifer Wang, Steve E Scherer, David A Wheeler, Maria E Cabanillas, Marie-Claude Hofmann, Faye M Johnson, Clifford C Stephan, Vlad Sandulache & Stephen Y Lai. (2021) A High-throughput Approach to Identify Effective Systemic Agents for the Treatment of Anaplastic Thyroid Carcinoma. The Journal of Clinical Endocrinology & Metabolism 106:10, pages 2962-2978.
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Bahman Khameneh, N. A. Michael Eskin, Milad Iranshahy & Bibi Sedigheh Fazly Bazzaz. (2021) Phytochemicals: A Promising Weapon in the Arsenal against Antibiotic-Resistant Bacteria. Antibiotics 10:9, pages 1044.
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Natarajan Ramalakshmi, Pasumalai Manimegalai, Richie R. Bhandare, Subramani Arun Kumar & Afzal B. Shaik. (2021) 2D-Quantitative structure activity relationship (QSAR) modeling, docking studies, synthesis and in-vitro evaluation of 1,3,4-thiadiazole tethered coumarin derivatives as antiproliferative agents. Journal of Saudi Chemical Society 25:7, pages 101279.
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Claudio N. Cavasotto & Juan I. Di Filippo. (2021) Artificial intelligence in the early stages of drug discovery. Archives of Biochemistry and Biophysics 698, pages 108730.
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Tushar Joshi, Priyanka Sharma, Tanuja Joshi, Shalini Mathpal, Satish Chandra Pandey, Anupam Pandey & Subhash Chandra. 2021. Pathogenesis, Treatment and Prevention of Leishmaniasis. Pathogenesis, Treatment and Prevention of Leishmaniasis 63 84 .
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Isaias Lans, Karen Palacio-Rodríguez, Claudio N. Cavasotto & Pilar Cossio. (2020) Flexi-pharma: a molecule-ranking strategy for virtual screening using pharmacophores from ligand-free conformational ensembles. Journal of Computer-Aided Molecular Design 34:10, pages 1063-1077.
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Claudio N. Cavasotto & M. Gabriela Aucar. (2020) High-Throughput Docking Using Quantum Mechanical Scoring. Frontiers in Chemistry 8.
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Zhe Wang, Huiyong Sun, Chao Shen, Xueping Hu, Junbo Gao, Dan Li, Dongsheng Cao & Tingjun Hou. (2020) Combined strategies in structure-based virtual screening. Physical Chemistry Chemical Physics 22:6, pages 3149-3159.
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Oscar Méndez-Lucio, Benoit Baillif, Djork-Arné Clevert, David Rouquié & Joerg Wichard. (2020) De novo generation of hit-like molecules from gene expression signatures using artificial intelligence. Nature Communications 11:1.
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M. Gabriela Aucar & Claudio N. Cavasotto. 2020. Quantum Mechanics in Drug Discovery. Quantum Mechanics in Drug Discovery 269 284 .
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Maria Batool, Bilal Ahmad & Sangdun Choi. (2019) A Structure-Based Drug Discovery Paradigm. International Journal of Molecular Sciences 20:11, pages 2783.
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Elham Manouchehrizadeh, Azar Mostoufi, Elham Tahanpesar & Masood Fereidoonnezhad. (2019) Alignment-independent 3D-QSAR and molecular docking studies of tacrine−4-oxo-4H-Chromene hybrids as anti-Alzheimer's agents. Computational Biology and Chemistry 80, pages 463-471.
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Karen Palacio-Rodríguez, Isaias Lans, Claudio N. Cavasotto & Pilar Cossio. (2019) Exponential consensus ranking improves the outcome in docking and receptor ensemble docking. Scientific Reports 9:1.
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Ruben Buendia, Thierry Kogej, Ola Engkvist, Lars Carlsson, Henrik Linusson, Ulf Johansson, Paolo Toccaceli & Ernst Ahlberg. (2019) Accurate Hit Estimation for Iterative Screening Using Venn–ABERS Predictors. Journal of Chemical Information and Modeling 59:3, pages 1230-1237.
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Claudio N. Cavasotto, María Gabriela Aucar & Natalia S. Adler. (2018) Computational chemistry in drug lead discovery and design. International Journal of Quantum Chemistry 119:2, pages e25678.
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Kranthi Kumar Konidala, Uma Devi Bommu, Suneetha Yeguvapalli & Neeraja Pabbaraju. (2018) In silico insights into prediction and analysis of potential novel pyrrolopyridine analogs against human MAPKAPK-2: a new SAR-based hierarchical clustering approach. 3 Biotech 8:9.
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Shardul Paricharak, Oscar Méndez-Lucio, Aakash Chavan Ravindranath, Andreas Bender, Adriaan P. IJzerman & Gerard J. P. van Westen. (2016) Data-driven approaches used for compound library design, hit triage and bioactivity modeling in high-throughput screening. Briefings in Bioinformatics, pages bbw105.
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Shardul Paricharak, Adriaan P. IJzerman, Jeremy L. Jenkins, Andreas Bender & Florian Nigsch. (2016) Data-Driven Derivation of an “Informer Compound Set” for Improved Selection of Active Compounds in High-Throughput Screening. Journal of Chemical Information and Modeling 56:9, pages 1622-1630.
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