| Polypharmacology: challenges and opportunities in drug discovery: miniperspective A Anighoro, J Bajorath, G Rastelli Journal of medicinal chemistry 57 (19), 7874-7887, 2014 | 1043 | 2014 |
| Application of a post-docking procedure based on MM-PBSA and MM-GBSA on single and multiple protein conformations M Sgobba, F Caporuscio, A Anighoro, C Portioli, G Rastelli European Journal of Medicinal Chemistry 58, 431-440, 2012 | 93 | 2012 |
| Role of bifidobacteria in the hydrolysis of chlorogenic acid S Raimondi, A Anighoro, A Quartieri, A Amaretti, FA Tomás‐Barberán, ... Microbiologyopen 4 (1), 41-52, 2015 | 73 | 2015 |
| Three-dimensional similarity in molecular docking: prioritizing ligand poses on the basis of experimental binding modes A Anighoro, J Bajorath Journal of Chemical Information and Modeling 56 (3), 580-587, 2016 | 53 | 2016 |
| Structure-based discovery of the first allosteric inhibitors of cyclin-dependent kinase 2 G Rastelli, A Anighoro, M Chripkova, L Carrassa, M Broggini Cell Cycle 13 (14), 2296-2305, 2014 | 53 | 2014 |
| Learning protein-ligand binding affinity with atomic environment vectors R Meli, A Anighoro, MJ Bodkin, GM Morris, PC Biggin Journal of Cheminformatics 13 (1), 59, 2021 | 51 | 2021 |
| Computational polypharmacology analysis of the heat shock protein 90 interactome A Anighoro, D Stumpfe, K Heikamp, K Beebe, LM Neckers, J Bajorath, ... Journal of chemical information and modeling 55 (3), 676-686, 2015 | 30 | 2015 |
| Enrichment factor analyses on G-protein coupled receptors with known crystal structure A Anighoro, G Rastelli Journal of chemical information and modeling 53 (4), 739-743, 2013 | 24 | 2013 |
| Heat shock protein 90 and serine/threonine kinase B-Raf inhibitors have overlapping chemical space A Anighoro, L Pinzi, G Marverti, J Bajorath, G Rastelli RSC advances 7 (49), 31069-31074, 2017 | 22 | 2017 |
| Predicting bioactive conformations and binding modes of macrocycles A Anighoro, A de la Vega de León, J Bajorath Journal of computer-aided molecular design 30, 841-849, 2016 | 21 | 2016 |
| Insights into the interaction of negative allosteric modulators with the metabotropic glutamate receptor 5: discovery and computational modeling of a new series of ligands with … A Anighoro, D Graziani, I Bettinelli, A Cilia, C De Toma, M Longhi, ... Bioorganic & Medicinal Chemistry 23 (13), 3040-3058, 2015 | 19 | 2015 |
| Underappreciated chemical interactions in protein–ligand complexes A Anighoro Quantum mechanics in drug discovery, 75-86, 2020 | 17 | 2020 |
| Binding mode similarity measures for ranking of docking poses: a case study on the adenosine A2A receptor A Anighoro, J Bajorath Journal of computer-aided molecular design 30, 447-456, 2016 | 15 | 2016 |
| A human-based multi-gene signature enables quantitative drug repurposing for metabolic disease JA Timmons, A Anighoro, RJ Brogan, J Stahl, C Wahlestedt, DG Farquhar, ... Elife 11, e68832, 2022 | 11 | 2022 |
| Recover: sequential model optimization platform for combination drug repurposing identifies novel synergistic compounds in vitro P Bertin, J Rector-Brooks, D Sharma, T Gaudelet, A Anighoro, T Gross, ... arXiv preprint arXiv:2202.04202, 2022 | 8 | 2022 |
| Deep learning in structure-based drug design A Anighoro Artificial Intelligence in Drug Design, 261-271, 2022 | 8 | 2022 |
| Compound ranking based on fuzzy three-dimensional similarity improves the performance of docking into homology models of g-protein-coupled receptors A Anighoro, J Bajorath ACS omega 2 (6), 2583-2592, 2017 | 8 | 2017 |
| BEAR, a molecular docking refinement and rescoring method A Anighoro, G Rastelli Computational Molecular Bioscience 3 (2), 27-31, 2013 | 7 | 2013 |
| A hybrid virtual screening protocol based on binding mode similarity A Anighoro, J Bajorath Rational Drug Design: Methods and Protocols, 165-175, 2018 | 6 | 2018 |
| RECOVER identifies synergistic drug combinations in vitro through sequential model optimization P Bertin, J Rector-Brooks, D Sharma, T Gaudelet, A Anighoro, T Gross, ... Cell Reports Methods 3 (10), 2023 | 5 | 2023 |
