Research graph
References from Physical priors improve performance of structure-based binding affinity models. Local targets link to admitted publications; unresolved targets remain external evidence.
10.1021/acs.jcim.5b00142
10.1021/acs.jcim.5b00142 · External reference
10.1016/j.neuron.2018.08.011
10.1016/j.neuron.2018.08.011 · External reference
10.1021/acs.jmedchem.3c00521
10.1021/acs.jmedchem.3c00521 · External reference
10.1007/s10822-011-9518-x
10.1007/s10822-011-9518-x · External reference
10.1016/j.sbi.2026.103257
10.1016/j.sbi.2026.103257 · External reference
10.1038/s41388-024-03077-2
10.1038/s41388-024-03077-2 · External reference
10.1038/s41467-025-63602-z
10.1038/s41467-025-63602-z · External reference
10.1038/s41586-019-0917-9
10.1038/s41586-019-0917-9 · External reference
A practical guide to large-scale docking
10.1038/s41596-021-00597-z · 2021 · External reference
Unresolved reference
External reference
10.1021/ja512751q
10.1021/ja512751q · External reference
Best practices for alchemical free energy calculations [article v1. 0]
2020 · External reference
10.1021/acs.jcim.7b00650
10.1021/acs.jcim.7b00650 · External reference
10.1093/bioinformatics/btu626
10.1093/bioinformatics/btu626 · External reference
10.1016/j.sbi.2023.102548
10.1016/j.sbi.2023.102548 · External reference
10.1186/s13321-023-00795-9
10.1186/s13321-023-00795-9 · External reference
10.1101/2025.06.14.659707
10.1101/2025.06.14.659707 · External reference
10.1002/advs.202405404
10.1002/advs.202405404 · External reference
10.1039/c9sc04606b
10.1039/c9sc04606b · External reference
10.1093/bioinformatics/btq112
10.1093/bioinformatics/btq112 · External reference
10.1021/acs.jcim.5c02106
10.1021/acs.jcim.5c02106 · External reference
10.1016/j.bpj.2023.11.2596
10.1016/j.bpj.2023.11.2596 · External reference
Unresolved reference
External reference
10.1039/d3sc04185a
10.1039/d3sc04185a · External reference
10.1038/s41594-026-01797-5
10.1038/s41594-026-01797-5 · External reference
10.1021/acs.jcim.2c01149
10.1021/acs.jcim.2c01149 · External reference
10.1021/acs.jmedchem.2c00487
10.1021/acs.jmedchem.2c00487 · External reference
10.64898/2026.06.29.735309
10.64898/2026.06.29.735309 · External reference
Unresolved reference
External reference
10.1038/s42256-025-01124-5
10.1038/s42256-025-01124-5 · External reference
10.1039/d0cs00098a
10.1039/d0cs00098a · External reference
10.1021/jm4004285
10.1021/jm4004285 · External reference
Unresolved reference
External reference
10.1093/bioinformatics/btz665
10.1093/bioinformatics/btz665 · External reference
10.1021/acscentsci.8b00507
10.1021/acscentsci.8b00507 · External reference
10.1371/journal.pone.0220113
10.1371/journal.pone.0220113 · External reference
10.1101/2025.06.14.659707
10.1101/2025.06.14.659707 · External reference
Unresolved reference
External reference
Unresolved reference
External reference
Unresolved reference
External reference
10.26434/chemrxiv-2025-sf3cs/v2
10.26434/chemrxiv-2025-sf3cs/v2 · External reference
10.1101/2025.07.29.667267
10.1101/2025.07.29.667267 · External reference
10.1038/s41467-022-29939-5
10.1038/s41467-022-29939-5 · External reference
10.1007/s10822-016-9938-8
10.1007/s10822-016-9938-8 · External reference
Unresolved reference
External reference
10.1021/acs.jcim.9b00237
10.1021/acs.jcim.9b00237 · External reference
10.1021/acs.jcim.6b00740
10.1021/acs.jcim.6b00740 · External reference
Unresolved reference
External reference
Unresolved reference
External reference
10.5281/zenodo.6459381
10.5281/zenodo.6459381 · External reference
Unresolved reference
External reference
10.1007/978-3-642-97442-7_3
10.1007/978-3-642-97442-7_3 · External reference
Unresolved reference
External reference
10.1126/science.abo7201
10.1126/science.abo7201 · External reference
10.1186/s13321-020-00460-5
10.1186/s13321-020-00460-5 · External reference
10.1021/ci9800211
10.1021/ci9800211 · External reference
10.1016/j.procs.2024.09.243
10.1016/j.procs.2024.09.243 · External reference
Unresolved reference
External reference
10.1186/s13321-023-00795-9
10.1186/s13321-023-00795-9 · External reference
10.1186/s13321-021-00506-2
10.1186/s13321-021-00506-2 · External reference
Unresolved reference
2022 · External reference
Unresolved reference
External reference
Unresolved reference
External reference
10.1186/s13321-020-00479-8
10.1186/s13321-020-00479-8 · External reference
10.48550/arxiv.1509.09292
10.48550/arxiv.1509.09292 · External reference
Unresolved reference
External reference
10.48550/arxiv.2502.10818
10.48550/arxiv.2502.10818 · External reference
Unresolved reference
External reference
Unresolved reference
External reference
10.1016/j.compchemeng.2023.108202
10.1016/j.compchemeng.2023.108202 · External reference
Unresolved reference
External reference
10.1021/acs.jcim.4c00104
10.1021/acs.jcim.4c00104 · External reference
Unresolved reference
External reference
Unresolved reference
External reference
Unresolved reference
External reference
Unresolved reference
External reference
10.1016/0006-2952(73)90196-2
10.1016/0006-2952(73)90196-2 · External reference
10.1021/acs.jcim.8b00545
10.1021/acs.jcim.8b00545 · External reference
10.1371/journal.pone.0061007
10.1371/journal.pone.0061007 · External reference
10.1021/acs.jcim.4c00049
10.1021/acs.jcim.4c00049 · External reference
10.1021/acs.jpcb.5c08598
10.1021/acs.jpcb.5c08598 · External reference
10.64898/2026.06.29.735309
10.64898/2026.06.29.735309 · External reference
10.1021/acs.jcim.2c01149
10.1021/acs.jcim.2c01149 · External reference
10.1021/acs.jcim.2c00785
10.1021/acs.jcim.2c00785 · External reference
10.1021/acs.jcim.5c01609
10.1021/acs.jcim.5c01609 · External reference
10.1021/ci400084k
10.1021/ci400084k · External reference
10.1021/ci100031x
10.1021/ci100031x · External reference
10.1021/acsomega.1c04017
10.1021/acsomega.1c04017 · External reference
10.1371/journal.pcbi.1011435
10.1371/journal.pcbi.1011435 · External reference
10.1021/acs.jcim.3c00799
10.1021/acs.jcim.3c00799 · External reference
Unresolved reference
External reference
10.64898/2026.08.27.747600
10.64898/2026.08.27.747600 · External reference
10.1021/acs.jpcb.5c08598
10.1021/acs.jpcb.5c08598 · External reference
Unresolved reference
External reference
10.1016/j.econlet.2023.111369
10.1016/j.econlet.2023.111369 · External reference
10.1002/advs.202405404
10.1002/advs.202405404 · ExternalCitation · doi-reference
10.1007/978-3-642-97442-7_3
10.1007/978-3-642-97442-7_3 · ExternalCitation · doi-reference
10.1007/s10822-011-9518-x
10.1007/s10822-011-9518-x · ExternalCitation · doi-reference
10.1007/s10822-016-9938-8
10.1007/s10822-016-9938-8 · ExternalCitation · doi-reference
10.1016/0006-2952(73)90196-2
10.1016/0006-2952(73)90196-2 · ExternalCitation · doi-reference
10.1016/j.bpj.2023.11.2596
10.1016/j.bpj.2023.11.2596 · ExternalCitation · doi-reference
10.1016/j.compchemeng.2023.108202
10.1016/j.compchemeng.2023.108202 · ExternalCitation · doi-reference
10.1016/j.econlet.2023.111369
10.1016/j.econlet.2023.111369 · ExternalCitation · doi-reference
10.1016/j.neuron.2018.08.011
10.1016/j.neuron.2018.08.011 · ExternalCitation · doi-reference
10.1016/j.procs.2024.09.243
10.1016/j.procs.2024.09.243 · ExternalCitation · doi-reference
10.1016/j.sbi.2023.102548
10.1016/j.sbi.2023.102548 · ExternalCitation · doi-reference
10.1016/j.sbi.2026.103257
10.1016/j.sbi.2026.103257 · ExternalCitation · doi-reference
10.1021/acs.jcim.2c00785
10.1021/acs.jcim.2c00785 · ExternalCitation · doi-reference
10.1021/acs.jcim.2c01149
10.1021/acs.jcim.2c01149 · ExternalCitation · doi-reference
10.1021/acs.jcim.3c00799
10.1021/acs.jcim.3c00799 · ExternalCitation · doi-reference
10.1021/acs.jcim.4c00049
10.1021/acs.jcim.4c00049 · ExternalCitation · doi-reference
10.1021/acs.jcim.4c00104
10.1021/acs.jcim.4c00104 · ExternalCitation · doi-reference
10.1021/acs.jcim.5b00142
10.1021/acs.jcim.5b00142 · ExternalCitation · doi-reference
10.1021/acs.jcim.5c01609
10.1021/acs.jcim.5c01609 · ExternalCitation · doi-reference
10.1021/acs.jcim.5c02106
10.1021/acs.jcim.5c02106 · ExternalCitation · doi-reference
10.1021/acs.jcim.6b00740
10.1021/acs.jcim.6b00740 · ExternalCitation · doi-reference
10.1021/acs.jcim.7b00650
10.1021/acs.jcim.7b00650 · ExternalCitation · doi-reference
10.1021/acs.jcim.8b00545
10.1021/acs.jcim.8b00545 · ExternalCitation · doi-reference
10.1021/acs.jcim.9b00237
10.1021/acs.jcim.9b00237 · ExternalCitation · doi-reference
10.1021/acs.jmedchem.2c00487
10.1021/acs.jmedchem.2c00487 · ExternalCitation · doi-reference
10.1021/acs.jmedchem.3c00521
10.1021/acs.jmedchem.3c00521 · ExternalCitation · doi-reference
10.1021/acs.jpcb.5c08598
10.1021/acs.jpcb.5c08598 · ExternalCitation · doi-reference
10.1021/acscentsci.8b00507
10.1021/acscentsci.8b00507 · ExternalCitation · doi-reference
10.1021/acsomega.1c04017
10.1021/acsomega.1c04017 · ExternalCitation · doi-reference
10.1021/ci100031x
10.1021/ci100031x · ExternalCitation · doi-reference
10.1021/ci400084k
10.1021/ci400084k · ExternalCitation · doi-reference
10.1021/ci9800211
10.1021/ci9800211 · ExternalCitation · doi-reference
10.1021/ja512751q
10.1021/ja512751q · ExternalCitation · doi-reference
10.1021/jm4004285
10.1021/jm4004285 · ExternalCitation · doi-reference
10.1038/s41388-024-03077-2
10.1038/s41388-024-03077-2 · ExternalCitation · doi-reference
10.1038/s41467-022-29939-5
10.1038/s41467-022-29939-5 · ExternalCitation · doi-reference
10.1038/s41467-025-63602-z
10.1038/s41467-025-63602-z · ExternalCitation · doi-reference
10.1038/s41586-019-0917-9
10.1038/s41586-019-0917-9 · ExternalCitation · doi-reference
10.1038/s41594-026-01797-5
10.1038/s41594-026-01797-5 · ExternalCitation · doi-reference
A practical guide to large-scale docking
10.1038/s41596-021-00597-z · ExternalCitation · doi-reference
10.1038/s42256-025-01124-5
10.1038/s42256-025-01124-5 · ExternalCitation · doi-reference
10.1039/c9sc04606b
10.1039/c9sc04606b · ExternalCitation · doi-reference
10.1039/d0cs00098a
10.1039/d0cs00098a · ExternalCitation · doi-reference
10.1039/d3sc04185a
10.1039/d3sc04185a · ExternalCitation · doi-reference
10.1093/bioinformatics/btq112
10.1093/bioinformatics/btq112 · ExternalCitation · doi-reference
10.1093/bioinformatics/btu626
10.1093/bioinformatics/btu626 · ExternalCitation · doi-reference
10.1093/bioinformatics/btz665
10.1093/bioinformatics/btz665 · ExternalCitation · doi-reference
10.1101/2025.06.14.659707
10.1101/2025.06.14.659707 · ExternalCitation · doi-reference
10.1101/2025.07.29.667267
10.1101/2025.07.29.667267 · ExternalCitation · doi-reference
10.1126/science.abo7201
10.1126/science.abo7201 · ExternalCitation · doi-reference
10.1186/s13321-020-00460-5
10.1186/s13321-020-00460-5 · ExternalCitation · doi-reference
10.1186/s13321-020-00479-8
10.1186/s13321-020-00479-8 · ExternalCitation · doi-reference
10.1186/s13321-021-00506-2
10.1186/s13321-021-00506-2 · ExternalCitation · doi-reference
10.1186/s13321-023-00795-9
10.1186/s13321-023-00795-9 · ExternalCitation · doi-reference
10.1371/journal.pcbi.1011435
10.1371/journal.pcbi.1011435 · ExternalCitation · doi-reference
10.1371/journal.pone.0061007
10.1371/journal.pone.0061007 · ExternalCitation · doi-reference
10.1371/journal.pone.0220113
10.1371/journal.pone.0220113 · ExternalCitation · doi-reference
10.26434/chemrxiv-2025-sf3cs/v2
10.26434/chemrxiv-2025-sf3cs/v2 · ExternalCitation · doi-reference
10.48550/arxiv.1509.09292
10.48550/arxiv.1509.09292 · ExternalCitation · doi-reference
10.48550/arxiv.2502.10818
10.48550/arxiv.2502.10818 · ExternalCitation · doi-reference
10.5281/zenodo.6459381
10.5281/zenodo.6459381 · ExternalCitation · doi-reference
10.64898/2026.06.29.735309
10.64898/2026.06.29.735309 · ExternalCitation · doi-reference
10.64898/2026.08.27.747600
10.64898/2026.08.27.747600 · ExternalCitation · doi-reference
