Predicting bioactive conformations and binding modes of macrocycles

Towards understanding the unbound state of drug compounds: Implications for the intramolecular reorganization energy upon binding

(2016) Nicolas Foloppe et al.   BIOORGANIC & MEDICINAL CHEMISTRY

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

Dynamic Docking of Conformationally Constrained Macrocycles: Methods and Applications

(2015) Scott E. Allen et al.   ACS Chemical Biology

Targeting protein−protein interfaces using macrocyclic peptides

(2015) Meng Gao et al.   BIOPOLYMERS

Macrocycles: lessons from the distant past, recent developments, and future directions

(2015) Andrei K. Yudin   Chemical Science

Macrocycle Conformational Sampling with MacroModel

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

How proteins bind macrocycles

(2014) Elizabeth A Villar et al.   Nature Chemical Biology

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

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

Macrocyclic Drugs and Synthetic Methodologies toward Macrocycles

(2013) Xufen Yu et al.   MOLECULES

Intestinal Permeability of Cyclic Peptides: Common Key Backbone Motifs Identified

(2012) Johannes G. Beck et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

BINANA: A novel algorithm for ligand-binding characterization

(2011) Jacob D. Durrant et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

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

(2010) Paul Labute   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

Conformational Sampling and Energetics of Drug-Like Molecules

(2009) Nicolas Foloppe et al.   CURRENT MEDICINAL CHEMISTRY

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

(2009) Garrett M. Morris et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The exploration of macrocycles for drug discovery — an underexploited structural class

(2008) Edward M. Driggers et al.   NATURE REVIEWS DRUG DISCOVERY