Detalhe da pesquisa
1.
From UK-2A to florylpicoxamid: Active learning to identify a mimic of a macrocyclic natural product.
J Comput Aided Mol Des
; 38(1): 19, 2024 Apr 17.
Artigo
Inglês
| MEDLINE | ID: mdl-38630341
2.
Complex peptide macrocycle optimization: combining NMR restraints with conformational analysis to guide structure-based and ligand-based design.
J Comput Aided Mol Des
; 37(11): 519-535, 2023 11.
Artigo
Inglês
| MEDLINE | ID: mdl-37535171
3.
Unmasking the True Identity of Rapamycin's Minor Conformer.
J Nat Prod
; 86(7): 1862-1869, 2023 07 28.
Artigo
Inglês
| MEDLINE | ID: mdl-37432113
4.
Solution cis-Proline Conformation of IPCs Inhibitor Aureobasidin A Elucidated via NMR-Based Conformational Analysis.
J Nat Prod
; 85(6): 1449-1458, 2022 06 24.
Artigo
Inglês
| MEDLINE | ID: mdl-35622967
5.
Synergy and Complementarity between Focused Machine Learning and Physics-Based Simulation in Affinity Prediction.
J Chem Inf Model
; 61(12): 5948-5966, 2021 12 27.
Artigo
Inglês
| MEDLINE | ID: mdl-34890185
6.
Structure- and Ligand-Based Virtual Screening on DUD-E+: Performance Dependence on Approximations to the Binding Pocket.
J Chem Inf Model
; 60(9): 4296-4310, 2020 09 28.
Artigo
Inglês
| MEDLINE | ID: mdl-32271577
7.
Electrostatic-field and surface-shape similarity for virtual screening and pose prediction.
J Comput Aided Mol Des
; 33(10): 865-886, 2019 10.
Artigo
Inglês
| MEDLINE | ID: mdl-31650386
8.
Complex macrocycle exploration: parallel, heuristic, and constraint-based conformer generation using ForceGen.
J Comput Aided Mol Des
; 33(6): 531-558, 2019 06.
Artigo
Inglês
| MEDLINE | ID: mdl-31054028
9.
Correction: Complex peptide macrocycle optimization: combining NMR restraints with conformational analysis to guide structure-based and ligand-based design.
J Comput Aided Mol Des
; 38(1): 12, 2024 Mar 13.
Artigo
Inglês
| MEDLINE | ID: mdl-38472529
10.
Quantitative surface field analysis: learning causal models to predict ligand binding affinity and pose.
J Comput Aided Mol Des
; 32(7): 731-757, 2018 07.
Artigo
Inglês
| MEDLINE | ID: mdl-29934750
11.
ForceGen 3D structure and conformer generation: from small lead-like molecules to macrocyclic drugs.
J Comput Aided Mol Des
; 31(5): 419-439, 2017 May.
Artigo
Inglês
| MEDLINE | ID: mdl-28289981
12.
Extrapolative prediction using physically-based QSAR.
J Comput Aided Mol Des
; 30(2): 127-52, 2016 Feb.
Artigo
Inglês
| MEDLINE | ID: mdl-26860112
13.
Chemical and protein structural basis for biological crosstalk between PPARα and COX enzymes.
J Comput Aided Mol Des
; 29(2): 101-12, 2015 Feb.
Artigo
Inglês
| MEDLINE | ID: mdl-25428568
14.
Knowledge-guided docking: accurate prospective prediction of bound configurations of novel ligands using Surflex-Dock.
J Comput Aided Mol Des
; 29(6): 485-509, 2015 Jun.
Artigo
Inglês
| MEDLINE | ID: mdl-25940276
15.
Protein function annotation by local binding site surface similarity.
Proteins
; 82(4): 679-94, 2014 Apr.
Artigo
Inglês
| MEDLINE | ID: mdl-24166661
16.
A structure-guided approach for protein pocket modeling and affinity prediction.
J Comput Aided Mol Des
; 27(11): 917-34, 2013 Nov.
Artigo
Inglês
| MEDLINE | ID: mdl-24214361
17.
A Distributional Model of Bound Ligand Conformational Strain: From Small Molecules up to Large Peptidic Macrocycles.
J Med Chem
; 66(3): 1955-1971, 2023 02 09.
Artigo
Inglês
| MEDLINE | ID: mdl-36701387
18.
Does your model weigh the same as a duck?
J Comput Aided Mol Des
; 26(1): 57-67, 2012 Jan.
Artigo
Inglês
| MEDLINE | ID: mdl-22187141
19.
Surface-based protein binding pocket similarity.
Proteins
; 79(9): 2746-63, 2011 Sep.
Artigo
Inglês
| MEDLINE | ID: mdl-21769944
20.
Conformational Strain of Macrocyclic Peptides in Ligand-Receptor Complexes Based on Advanced Refinement of Bound-State Conformers.
J Med Chem
; 64(6): 3282-3298, 2021 03 25.
Artigo
Inglês
| MEDLINE | ID: mdl-33724820