Detalhe da pesquisa
1.
Directional ΔG Neural Network (DrΔG-Net): A Modular Neural Network Approach to Binding Free Energy Prediction.
J Chem Inf Model
; 64(6): 1907-1918, 2024 Mar 25.
Artigo
Inglês
| MEDLINE | ID: mdl-38470995
2.
A quantitative assessment of deformation energy in intermolecular interactions: How important is it?
J Chem Phys
; 158(24)2023 Jun 28.
Artigo
Inglês
| MEDLINE | ID: mdl-37352421
3.
The influence of a solvent environment on direct non-covalent interactions between two molecules: A symmetry-adapted perturbation theory study of polarization tuning of π-π interactions by water.
J Chem Phys
; 156(19): 194306, 2022 May 21.
Artigo
Inglês
| MEDLINE | ID: mdl-35597646
4.
Electron-Passing Neural Networks for Atomic Charge Prediction in Systems with Arbitrary Molecular Charge.
J Chem Inf Model
; 61(1): 115-122, 2021 01 25.
Artigo
Inglês
| MEDLINE | ID: mdl-33326247
5.
Cartesian message passing neural networks for directional properties: Fast and transferable atomic multipoles.
J Chem Phys
; 154(22): 224103, 2021 Jun 14.
Artigo
Inglês
| MEDLINE | ID: mdl-34241239
6.
CLIFF: A component-based, machine-learned, intermolecular force field.
J Chem Phys
; 154(18): 184110, 2021 May 14.
Artigo
Inglês
| MEDLINE | ID: mdl-34241025
7.
Optimized damping parameters for empirical dispersion corrections to symmetry-adapted perturbation theory.
J Chem Phys
; 154(23): 234107, 2021 Jun 21.
Artigo
Inglês
| MEDLINE | ID: mdl-34241276
8.
AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials.
J Chem Phys
; 153(4): 044112, 2020 Jul 28.
Artigo
Inglês
| MEDLINE | ID: mdl-32752707
9.
Approaches for machine learning intermolecular interaction energies and application to energy components from symmetry adapted perturbation theory.
J Chem Phys
; 152(7): 074103, 2020 Feb 21.
Artigo
Inglês
| MEDLINE | ID: mdl-32087645
10.
The Surprising Importance of Peptide Bond Contacts in Drug-Protein Interactions.
Chemistry
; 23(33): 7887-7890, 2017 Jun 12.
Artigo
Inglês
| MEDLINE | ID: mdl-28378374
11.
Neutral macrocyclic factor VIIa inhibitors.
Bioorg Med Chem Lett
; 27(12): 2650-2654, 2017 06 15.
Artigo
Inglês
| MEDLINE | ID: mdl-28460818
12.
Improving Accuracy, Diversity, and Speed with Prime Macrocycle Conformational Sampling.
J Chem Inf Model
; 57(8): 1881-1894, 2017 08 28.
Artigo
Inglês
| MEDLINE | ID: mdl-28727915
13.
Synthesis and P1' SAR exploration of potent macrocyclic tissue factor-factor VIIa inhibitors.
Bioorg Med Chem Lett
; 26(20): 5051-5057, 2016 10 15.
Artigo
Inglês
| MEDLINE | ID: mdl-27612545
14.
Design and synthesis of potent, selective phenylimidazole-based FVIIa inhibitors.
Bioorg Med Chem Lett
; 25(10): 2169-73, 2015.
Artigo
Inglês
| MEDLINE | ID: mdl-25881820
15.
Macrocycle conformational sampling with MacroModel.
J Chem Inf Model
; 54(10): 2680-96, 2014 Oct 27.
Artigo
Inglês
| MEDLINE | ID: mdl-25233464
16.
Nonbenzamidine acylsulfonamide tissue factor-factor VIIa inhibitors.
Bioorg Med Chem Lett
; 23(18): 5244-8, 2013 Sep 15.
Artigo
Inglês
| MEDLINE | ID: mdl-23845220
17.
Discovery of nonbenzamidine factor VIIa inhibitors using a biaryl acid scaffold.
Bioorg Med Chem Lett
; 23(18): 5239-43, 2013 Sep 15.
Artigo
Inglês
| MEDLINE | ID: mdl-23927973
18.
A quantum chemical interaction energy dataset for accurately modeling protein-ligand interactions.
Sci Data
; 10(1): 619, 2023 09 12.
Artigo
Inglês
| MEDLINE | ID: mdl-37699937
19.
Discovery of Heteroaryl Urea Isosteres for Formyl Peptide Receptor 2 Agonists.
ACS Med Chem Lett
; 13(6): 943-948, 2022 Jun 09.
Artigo
Inglês
| MEDLINE | ID: mdl-35707160
20.
Design and SAR of selective T-type calcium channel antagonists containing a biaryl sulfonamide core.
Bioorg Med Chem Lett
; 18(2): 474-8, 2008 Jan 15.
Artigo
Inglês
| MEDLINE | ID: mdl-18160281