Complex macrocycle exploration: parallel, heuristic, and constraint-based conformer generation using ForceGen

Peptidic Macrocycles - Conformational Sampling and Thermodynamic Characterization

(2018) Anna S. Kamenik et al.   Journal of Chemical Information and Modeling

Hierarchical Flexible Peptide Docking by Conformer Generation and Ensemble Docking of Peptides

(2018) Pei Zhou et al.   Journal of Chemical Information and Modeling

Application of anisotropic NMR parameters to the confirmation of molecular structure

(2018) Yizhou Liu et al.   Nature Protocols

Improving Accuracy, Diversity, and Speed with Prime Macrocycle Conformational Sampling

(2017) Dan Sindhikara et al.   Journal of Chemical Information and Modeling

Benchmarking Commercial Conformer Ensemble Generators

(2017) Nils-Ole Friedrich et al.   Journal of Chemical Information and Modeling

ForceGen 3D structure and conformer generation: from small lead-like molecules to macrocyclic drugs

(2017) Ann E. Cleves et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Unequivocal determination of complex molecular structures using anisotropic NMR measurements

(2017) Yizhou Liu et al.   SCIENCE

Comprehensive computational design of ordered peptide macrocycles

(2017) Parisa Hosseinzadeh et al.   SCIENCE

Kinetic Models of Cyclosporin A in Polar and Apolar Environments Reveal Multiple Congruent Conformational States

(2016) Jagna Witek et al.   Journal of Chemical Information and Modeling

Exhaustive Conformational Sampling of Complex Fused Ring Macrocycles Using Inverse Kinematics

(2016) Evangelos A. Coutsias et al.   Journal of Chemical Theory and Computation

Predicting bioactive conformations and binding modes of macrocycles

(2016) Andrew Anighoro et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

The ChEMBL database in 2017

(2016) Anna Gaulton et al.   NUCLEIC ACIDS RESEARCH

Beyond cyclosporine A: conformation-dependent passive membrane permeabilities of cyclic peptide natural products

(2015) Christopher L Ahlbach et al.   Future Medicinal Chemistry

Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation

(2015) Sereina Riniker et al.   Journal of Chemical Information and Modeling

Macrocycle Conformational Sampling with MacroModel

(2014) K. Shawn Watts et al.   Journal of Chemical Information and Modeling

Tackling the conformational sampling of larger flexible compounds and macrocycles in pharmacology and drug discovery

(2013) I-Jen Chen et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Highly potent macrocyclic BACE-1 inhibitors incorporating a hydroxyethylamine core: Design, synthesis and X-ray crystal structures of enzyme inhibitor complexes

(2012) Veronica Sandgren et al.   BIOORGANIC & MEDICINAL CHEMISTRY

The Molecular Basis of Drug Resistance against Hepatitis C Virus NS3/4A Protease Inhibitors

(2012) Keith P. Romano et al.   PLoS Pathogens

A device for the measurement of residual chemical shift anisotropy and residual dipolar coupling in soluble and membrane-associated proteins

(2010) Yizhou Liu et al.   JOURNAL OF BIOMOLECULAR NMR

LowModeMD—Implicit Low-Mode Velocity Filtering Applied to Conformational Search of Macrocycles and Protein Loops

(2010) Paul Labute   Journal of Chemical Information and Modeling

Conformer Generation with OMEGA: Algorithm and Validation Using High Quality Structures from the Protein Databank and Cambridge Structural Database

(2010) Paul C. D. Hawkins et al.   Journal of Chemical Information and Modeling

ConfGen: A Conformational Search Method for Efficient Generation of Bioactive Conformers

(2010) K. Shawn Watts et al.   Journal of Chemical Information and Modeling

MK-7009, a Potent and Selective Inhibitor of Hepatitis C Virus NS3/4A Protease

(2009) N. J. Liverton et al.   ANTIMICROBIAL AGENTS AND CHEMOTHERAPY

Macrocyclic peptidomimetic β-secretase (BACE-1) inhibitors with activity in vivo

(2009) Rainer Machauer et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Macrocyclic inhibitors of HCV NS3 protease

(2009) Srikanth Venkatraman et al.   EXPERT OPINION ON THERAPEUTIC PATENTS

Conformational Analysis of Macrocycles: Finding What Common Search Methods Miss

(2009) Pascal Bonnet et al.   Journal of Chemical Information and Modeling

The Absolute Configuration of Rhizopodin and Its Inhibition of Actin Polymerization by Dimerization

(2008) Gregor Hagelueken et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION