Last Updated: 09/26/2026
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Found 31 publications
CSCAN: Conformational Analysis of Macrocyclic Peptides through NMR Chemical Shifts.
Journal: Journal of chemical information and modeling
Published: May 18, 2026
Structure-based pose prediction: Non-cognate docking extended to macrocyclic ligands.
Journal: Journal of computer-aided molecular design
Published: August 16, 2024
Correction: Complex peptide macrocycle optimization: combining NMR restraints with conformational analysis to guide structure-based and ligand-based design.
Journal: Journal of computer-aided molecular design
Published: March 13, 2024
From UK-2A to florylpicoxamid: Active learning to identify a mimic of a macrocyclic natural product.
From UK-2A to florylpicoxamid: Active learning to identify a mimic of a macrocyclic natural product.
Journal: Journal of computer-aided molecular design
Published: January 02, 2024
Complex peptide macrocycle optimization: combining NMR restraints with conformational analysis to guide structure-based and ligand-based design.
Journal: Journal of computer-aided molecular design
Published: July 20, 2023
Unmasking the True Identity of Rapamycin's Minor Conformer.
Journal: Journal of natural products
Published: July 11, 2023
A Distributional Model of Bound Ligand Conformational Strain: From Small Molecules up to Large Peptidic Macrocycles.
Journal: Journal of medicinal chemistry
Published: January 26, 2023
Solution cis-Proline Conformation of IPCs Inhibitor Aureobasidin A Elucidated via NMR-Based Conformational Analysis.
Journal: Journal of natural products
Published: May 27, 2022
Synergy and Complementarity between Focused Machine Learning and Physics-Based Simulation in Affinity Prediction.
Journal: Journal of chemical information and modeling
Published: December 10, 2021
Conformational Strain of Macrocyclic Peptides in Ligand-Receptor Complexes Based on Advanced Refinement of Bound-State Conformers.
Journal: Journal of medicinal chemistry
Published: March 16, 2021
XGen: Real-Space Fitting of Complex Ligand Conformational Ensembles to X-ray Electron Density Maps.
Journal: Journal of medicinal chemistry
Published: September 03, 2020
Structure- and Ligand-Based Virtual Screening on DUD-E+: Performance Dependence on Approximations to the Binding Pocket.
Journal: Journal of chemical information and modeling
Published: April 10, 2020
Last Updated: 09/26/2026