| OPLS3: a force field providing broad coverage of drug-like small molecules and proteins E Harder, W Damm, J Maple, C Wu, M Reboul, JY Xiang, L Wang, ... Journal of chemical theory and computation 12 (1), 281-296, 2016 | 3007 | 2016 |
| Accurate and reliable prediction of relative ligand binding potency in prospective drug discovery by way of a modern free-energy calculation protocol and force field L Wang, Y Wu, Y Deng, B Kim, L Pierce, G Krilov, D Lupyan, S Robinson, ... Journal of the American Chemical Society 137 (7), 2695-2703, 2015 | 1211 | 2015 |
| OPLS3e: Extending force field coverage for drug-like small molecules K Roos, C Wu, W Damm, M Reboul, JM Stevenson, C Lu, MK Dahlgren, ... Journal of chemical theory and computation 15 (3), 1863-1874, 2019 | 987 | 2019 |
| OPLS4: Improving force field accuracy on challenging regimes of chemical space C Lu, C Wu, D Ghoreishi, W Chen, L Wang, W Damm, GA Ross, ... Journal of chemical theory and computation 17 (7), 4291-4300, 2021 | 950 | 2021 |
| Accurate binding free energy predictions in fragment optimization TB Steinbrecher, M Dahlgren, D Cappel, T Lin, L Wang, G Krilov, R Abel, ... Journal of chemical information and modeling 55 (11), 2411-2420, 2015 | 140 | 2015 |
| Reaction-based enumeration, active learning, and free energy calculations to rapidly explore synthetically tractable chemical space and optimize potency of cyclin-dependent … KD Konze, PH Bos, MK Dahlgren, K Leswing, I Tubert-Brohman, ... Journal of chemical information and modeling 59 (9), 3782-3793, 2019 | 120 | 2019 |
| Characterization of biaryl torsional energetics and its treatment in OPLS all-atom force fields MK Dahlgren, P Schyman, J Tirado-Rives, WL Jorgensen Journal of chemical information and modeling 53 (5), 1191-1199, 2013 | 119 | 2013 |
| Design, Synthesis, and Multivariate Quantitative Structure−Activity Relationship of SalicylanilidesPotent Inhibitors of Type III Secretion in Yersinia MK Dahlgren, AM Kauppi, IM Olsson, A Linusson, M Elofsson Journal of medicinal chemistry 50 (24), 6177-6188, 2007 | 91 | 2007 |
| Statistical molecular design of a focused salicylidene acylhydrazide library and multivariate QSAR of inhibition of type III secretion in the Gram-negative bacterium Yersinia MK Dahlgren, CE Zetterström, Å Gylfe, A Linusson, M Elofsson Bioorganic & medicinal chemistry 18 (7), 2686-2703, 2010 | 78 | 2010 |
| Pre-clinical pharmacokinetics and anti-chlamydial activity of salicylidene acylhydrazide inhibitors of bacterial type III secretion T Ur-Rehman, A Slepenkin, H Chu, A Blomgren, MK Dahlgren, ... The Journal of antibiotics 65 (8), 397-404, 2012 | 41 | 2012 |
| Virtual Screening and Optimization Yield Low-Nanomolar Inhibitors of the Tautomerase Activity of Plasmodium falciparum Macrophage Migration Inhibitory Factor MK Dahlgren, A Baeza Garcia, AA Hare, J Tirado-Rives, L Leng, R Bucala, ... Journal of medicinal chemistry 55 (22), 10148-10159, 2012 | 35 | 2012 |
| Illuminating HIV gp120-ligand recognition through computationally-driven optimization of antibody-recruiting molecules CG Parker, MK Dahlgren, RN Tao, DT Li, EF Douglass, T Shoda, ... Chemical science 5 (6), 2311-2317, 2014 | 26 | 2014 |
| Statistical molecular design of balanced compound libraries for QSAR modeling A Linusson, M Elofsson, IE Andersson, MK Dahlgren Current medicinal chemistry 17 (19), 2001-2016, 2010 | 26 | 2010 |
| Discovery of a Novel Class of d-Amino Acid Oxidase Inhibitors Using the Schrödinger Computational Platform H Tang, K Jensen, E Houang, FM McRobb, S Bhat, M Svensson, ... Journal of Medicinal Chemistry 65 (9), 6775-6802, 2022 | 19 | 2022 |
| Synthesis of 2-(2-aminopyrimidine)-2, 2-difluoroethanols as potential bioisosters of salicylidene acylhydrazides MK Dahlgren, CT Öberg, EA Wallin, PG Janson, M Elofsson Molecules 15 (6), 4423-4438, 2010 | 15 | 2010 |
| TYK2 inhibitors and uses thereof CE Masse, JR Greenwood, DL Romero, GC Harriman, RT Wester, ... US Patent 10,023,571, 2018 | 14 | 2018 |
| Tyk2 inhibitors and uses thereof M Dahlgren, JR Greenwood, GC Harriman, JJ Kennedy-smith, CE Masse, ... US Patent App. 15/054,594, 2016 | 13 | 2016 |
| TYK2 inhibitors and uses thereof M Dahlgren, JR Greenwood, GC Harriman, JJ Kennedy-smith, CE Masse, ... US Patent 10,253,046, 2019 | 12 | 2019 |
| TYK2 inhibitors and uses thereof CE Masse, JR Greenwood, DL Romero, GC Harriman, RT Wester, ... US Patent 10,196,390, 2019 | 12 | 2019 |
| Virtual screening reveals allosteric inhibitors of the Toxoplasma gondii thymidylate synthase–dihydrofolate reductase H Sharma, MJ Landau, TJ Sullivan, VP Kumar, MK Dahlgren, ... Bioorganic & medicinal chemistry letters 24 (4), 1232-1235, 2014 | 10 | 2014 |