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Mechanism of voltage gating in potassium channels
MØ Jensen, V Jogini, DW Borhani, AE Leffler, RO Dror, DE Shaw
Science 336 (6078), 229-233, 2012
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2012 |
677 |
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Estrogen alters spine number and morphology in prefrontal cortex of aged female rhesus monkeys
J Hao, PR Rapp, AE Leffler, SR Leffler, WGM Janssen, W Lou, H McKay, ...
Journal of Neuroscience 26 (9), 2571-2578, 2006
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2006 |
301 |
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Discovery of peptide ligands through docking and virtual screening at nicotinic acetylcholine receptor homology models
AE Leffler, A Kuryatov, HA Zebroski, SR Powell, P Filipenko, AK Hussein, ...
Proceedings of the National Academy of Sciences 114 (38), E8100-E8109, 2017
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2017 |
75 |
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From mollusks to medicine: A venomics approach for the discovery and characterization of therapeutics from Terebridae peptide toxins
A Verdes, P Anand, J Gorson, S Jannetti, P Kelly, A Leffler, D Simpson, ...
Toxins 8 (4), 117, 2016
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2016 |
52 |
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How does a small molecule bind at a cryptic binding site?
Y Shan, VP Mysore, AE Leffler, ET Kim, S Sagawa, DE Shaw
PLOS Computational Biology 18 (3), e1009817, 2022
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2022 |
38 |
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AutoDesigner, a de novo design algorithm for rapidly exploring large chemical space for lead optimization: Application to the design and synthesis of d-amino acid oxidase …
PH Bos, EM Houang, F Ranalli, AE Leffler, NA Boyles, VA Eyrich, Y Luria, ...
Journal of Chemical Information and Modeling 62 (8), 1905-1915, 2022
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2022 |
35 |
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Potency-Enhancing Mutations of Gating Modifier Toxins for the Voltage-Gated Sodium Channel NaV1. 7 Can Be Predicted Using Accurate Free-Energy Calculations
D Katz, D Sindhikara, M DiMattia, AE Leffler
Toxins 13 (3), 193, 2021
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2021 |
14 |
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Potency-and Selectivity-Enhancing Mutations of Conotoxins for Nicotinic Acetylcholine Receptors Can Be Predicted Using Accurate Free-Energy Calculations
D Katz, MA DiMattia, D Sindhikara, H Li, N Abraham, AE Leffler
Marine Drugs 19 (7), 367, 2021
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2021 |
13 |
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Substituted isoindolin-1-ones and 2, 3-dihydro-1H-pyrrol [3, 4-c] pyridin-1-ones as HPK1 antagonists
N Kaila, I Linney, S Ward, G Wishart, B Whittaker, A Cote, JR Greenwood, ...
US Patent 11,078,201, 2021
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2021 |
11 |
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Substituted isoindolin-1-ones and 2, 3-dihydro-1H-pyrrolo [3, 4-c] pyridin-1-ones as HPK1 antagonists
N Kaila, I Linney, S Ward, G Wishart, B Whittaker, A Cote, JR Greenwood, ...
US Patent 11,034,694, 2021
|
2021 |
11 |
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Discovery of an intrasubunit nicotinic acetylcholine receptor–binding site for the positive allosteric modulator Br-PBTC
J Norleans, J Wang, A Kuryatov, A Leffler, C Doebelin, TM Kamenecka, ...
Journal of Biological Chemistry 294 (32), 12132-12145, 2019
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2019 |
11 |
|
HPK1 antagonists and uses thereof
N Kaila, I Linney, S Ward, G Wishart, B Whittaker, A Cote, JR Greenwood, ...
US Patent 12,215,105, 2025
|
2025 |
10 |
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OPLS5: Addition of Polarizability and Improved Treatment of Metals
W Damm, S Dajnowicz, D Ghoreishi, Y Yu, K Ganeshan, O Madin, ...
|
2024 |
7 |
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Basic residues at position 11 of α-conotoxin LvIA influence subtype selectivity between α3β2 and α3β4 nicotinic receptors via an electrostatic mechanism
Y Haufe, V Kuruva, Z Samanani, G Lokaj, G Kamnesky, ...
ACS Chemical Neuroscience 14 (24), 4311-4322, 2023
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2023 |
5 |
|
Substituted isoindolin-1-ones and 2, 3-dihydro-1h-pyrrolo [3, 4-c] pyridin-1-ones as hpk1 antagonists
N Kaila, I Linney, S Ward, G Wishart, B Whittaker, A Cote, JR Greenwood, ...
US Patent 11,028,085, 2021
|
2021 |
5 |
|
Substituted isoindolin-1-ones and 2, 3-dihydro-1h-pyrrolo [3, 4-c] pyridin-1-ones as HPK1 antagonists
N Kaila, I Linney, S Ward, G Wishart, B Whittaker, A Cote, JR Greenwood, ...
US Patent 11,021,481, 2021
|
2021 |
5 |
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Water Thermodynamics of Peptide Toxin Binding Sites on Ion Channels
B Shah, D Sindhikara, K Borrelli, AE Leffler
Toxins 12 (10), 652, 2020
|
2020 |
4 |
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HPK1 Antagonists and uses thereof
N Kaila, I Linney, S Ward, G Wishart, B Whittaker, A Cote, GR Greenwood, ...
Nimbus Saturn, Inc., 2021
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2021 |
3 |
|
Ion Channel Tools and Therapeutics from Venoms and Toxins
CM Trim, AE Leffler, Z Samanani, SA Trim
Ion Channels as Targets in Drug Discovery, 497-534, 2024
|
2024 |
2 |
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Exploiting high-energy hydration sites for the discovery of potent peptide aldehyde inhibitors of the SARS-CoV-2 main protease with cellular antiviral activity
DW Carney, AE Leffler, JA Bell, AS Chandrasinghe, C Cheng, E Chang, ...
Bioorganic & Medicinal Chemistry 103, 117577, 2024
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2024 |
2 |