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Receptor-based virtual screening protocol for drug discovery
Cerqueira, Nuno M.F.S.A., Gesto, Diana, Oliveira, Eduardo F., Santos-Martins, Diogo, Brás, Natércia F., Sousa, Sérgio F., Fernandes, Pedro A., Ramos, Maria J.
Published in Archives of biochemistry and biophysics (15.09.2015)
Published in Archives of biochemistry and biophysics (15.09.2015)
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Hybrid virtual screening identifies dipyrazole carboxamide derivatives as novel direct InhA inhibitors with antitubercular activity
Punkvang, Auradee, Pakamwong, Bongkochawan, Phusi, Naruedon, Thongdee, Paptawan, Chayajarus, Kampanart, Sangswan, Jidapa, Pangjit, Kanjana, Suttisintong, Khomson, Leanpolchareanchai, Jiraporn, Hongmanee, Poonpilas, Santanirand, Pitak, Spencer, James, Mulholland, Adrian J., Sureram, Sanya, Kittakoop, Prasat, Pungpo, Pornpan
Published in Biochimica et biophysica acta. General subjects (01.07.2025)
Published in Biochimica et biophysica acta. General subjects (01.07.2025)
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Pharmacophore-based virtual screening, 3D QSAR, Docking, ADMET, and MD simulation studies: An in silico perspective for the identification of new potential HDAC3 inhibitors
Lanka, Goverdhan, Begum, Darakhshan, Banerjee, Suvankar, Adhikari, Nilanjan, P, Yogeeswari, Ghosh, Balaram
Published in Computers in biology and medicine (01.11.2023)
Published in Computers in biology and medicine (01.11.2023)
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Discovery of Diverse Natural Products as Inhibitors of SARS-CoV‑2 Mpro Protease through Virtual Screening
Rubio-Martínez, Jaime, Jiménez-Alesanco, Ana, Ceballos-Laita, Laura, Ortega-Alarcón, David, Vega, Sonia, Calvo, Cristina, Benítez, Cristina, Abian, Olga, Velázquez-Campoy, Adrián, Thomson, Timothy M., Granadino-Roldán, José Manuel, Gómez-Gutiérrez, Patricia, Pérez, Juan J.
Published in Journal of chemical information and modeling (27.12.2021)
Published in Journal of chemical information and modeling (27.12.2021)
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Identification of G-quadruplex DNA/RNA binders: Structure-based virtual screening and biophysical characterization
Rocca, Roberta, Moraca, Federica, Costa, Giosuè, Nadai, Matteo, Scalabrin, Matteo, Talarico, Carmine, Distinto, Simona, Maccioni, Elias, Ortuso, Francesco, Artese, Anna, Alcaro, Stefano, Richter, Sara N.
Published in Biochimica et biophysica acta. General subjects (01.05.2017)
Published in Biochimica et biophysica acta. General subjects (01.05.2017)
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Tandem application of ligand-based virtual screening and G4-OAS assay to identify novel G-quadruplex-targeting chemotypes
Musumeci, Domenica, Amato, Jussara, Zizza, Pasquale, Platella, Chiara, Cosconati, Sandro, Cingolani, Chiara, Biroccio, Annamaria, Novellino, Ettore, Randazzo, Antonio, Giancola, Concetta, Pagano, Bruno, Montesarchio, Daniela
Published in Biochimica et biophysica acta. General subjects (01.05.2017)
Published in Biochimica et biophysica acta. General subjects (01.05.2017)
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SCORCH2: A Generalized Heterogeneous Consensus Model for High‐Enrichment Interaction‐Based Virtual Screening
Chen, Lin, Blay, Vincent, Ballester, Pedro J., Houston, Douglas R.
Published in Advanced science (20.08.2025)
Published in Advanced science (20.08.2025)
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Novel High Affinity Sigma-1 Receptor Ligands from Minimal Ensemble Docking-Based Virtual Screening
Dvorácskó, Szabolcs, Lázár, László, Fülöp, Ferenc, Palkó, Márta, Zalán, Zita, Penke, Botond, Fülöp, Lívia, Tömböly, Csaba, Bogár, Ferenc
Published in International journal of molecular sciences (29.07.2021)
Published in International journal of molecular sciences (29.07.2021)
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SVM Model for Virtual Screening of Lck Inhibitors
Liew, Chin Y, Ma, Xiao H, Liu, Xianghui, Yap, Chun W
Published in Journal of Chemical Information and Modeling (27.04.2009)
Published in Journal of Chemical Information and Modeling (27.04.2009)
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Discovery of Diverse Natural Products as Inhibitors of SARS-CoV-2 M pro Protease through Virtual Screening
Rubio-Martínez, Jaime, Jiménez-Alesanco, Ana, Ceballos-Laita, Laura, Ortega-Alarcón, David, Vega, Sonia, Calvo, Cristina, Benítez, Cristina, Abian, Olga, Velázquez-Campoy, Adrián, Thomson, Timothy M., Granadino-Roldán, José Manuel, Gómez-Gutiérrez, Patricia, Pérez, Juan J.
Published in Journal of chemical information and modeling (27.12.2021)
Published in Journal of chemical information and modeling (27.12.2021)
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Exploring dual inhibitory role of febrifugine analogues against Plasmodium utilizing structure-based virtual screening and molecular dynamic simulation
Pandey, Rajan Kumar, Narula, Aruna, Naskar, Manisha, Srivastava, Shubham, Verma, Parmila, Malik, Ruchi, Shah, Priyanka, Prajapati, Vijay Kumar
Published in Journal of biomolecular structure & dynamics (12.03.2017)
Published in Journal of biomolecular structure & dynamics (12.03.2017)
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Computer-aided anti-cancer drug discovery of EGFR protein based on virtual screening of drug bank, ADMET, docking, DFT and molecular dynamic simulation studies
Roney, Miah, Dubey, Amit, Hassan Nasir, Muhammad, Tufail, Aisha, Tajuddin, Saiful Nizam, Mohd Aluwi, Mohd Fadhlizil Fasihi, Huq, AKM Moyeenul
Published in Journal of biomolecular structure & dynamics (11.12.2024)
Published in Journal of biomolecular structure & dynamics (11.12.2024)
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Virtual screening in drug design and development
Sousa, Sérgio F, Cerqueira, Nuno M F S A, Fernandes, Pedro A, Ramos, Maria João
Published in Combinatorial chemistry & high throughput screening (01.06.2010)
Published in Combinatorial chemistry & high throughput screening (01.06.2010)
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Galaxy workflows for fragment-based virtual screening: a case study on the SARS-CoV-2 main protease
Bray, Simon, Dudgeon, Tim, Skyner, Rachael, Backofen, Rolf, Grüning, Björn, von Delft, Frank
Published in Journal of cheminformatics (12.04.2022)
Published in Journal of cheminformatics (12.04.2022)
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Identification of novel VP35 inhibitors: Virtual screening driven new scaffolds
Ren, Ji-Xia, Zhang, Rui-Tao, Zhang, Hui, Cao, Xue-Song, Liu, Li-Ke, Xie, Yong
Published in Biomedicine & pharmacotherapy (01.12.2016)
Published in Biomedicine & pharmacotherapy (01.12.2016)
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A general protocol for phosphorescent platinum(II) complexes: generation, high throughput virtual screening and highly accurate predictions
Wang, Shuai, Yam, ChiYung, Hu, LiHong, Hung, Faan-Fung, Chen, Shuguang, Che, Chi-Ming, Chen, GuanHua
Published in Materials futures (01.06.2025)
Published in Materials futures (01.06.2025)
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