Modulation of the Passive Permeability of Semipeptidic Macrocycles: N- and C-Methylations Fine-Tune Conformation and Properties

Volume-scaled common nearest neighbor clustering algorithm with free-energy hierarchy

(2021) R. Gregor Weiß et al.   JOURNAL OF CHEMICAL PHYSICS

Solution conformations explain the chameleonic behaviour of macrocyclic drugs

(2020) Emma Danelius et al.   CHEMISTRY-A EUROPEAN JOURNAL

SciPy 1.0: fundamental algorithms for scientific computing in Python

(2020) Pauli Virtanen et al.   NATURE METHODS

Structure-Permeability Relationship of Semi-Peptidic Macrocycles – Understanding and Optimizing Passive Permeability and Efflux Ratio

(2020) Antoine Le Roux et al.   JOURNAL OF MEDICINAL CHEMISTRY

Toward the elucidation of the mechanism for passive membrane permeability of cyclic peptides

(2019) Sereina Riniker   Future Medicinal Chemistry

Free Ligand 1D NMR Conformational Signatures to Enhance Structure Based Drug Design of a Mcl-1 inhibitor (AZD5991) and other Synthetic Macrocycles

(2019) Amber Y S Balazs et al.   JOURNAL OF MEDICINAL CHEMISTRY

Conformational Control of Macrocycles by Remote Structural Modification

(2019) Solomon D. Appavoo et al.   CHEMICAL REVIEWS

Getting in: emerging methods and design principles for cell-penetrant peptides

(2018) Leila Peraro et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Improving oral bioavailability of cyclic peptides by N -methylation

(2018) Andreas F.B. Räder et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Impact of Dynamically Exposed Polarity on Permeability and Solubility of Chameleonic Drugs Beyond the Rule of 5

(2018) Matteo Rossi Sebastiano et al.   JOURNAL OF MEDICINAL CHEMISTRY

Natural Cyclic Peptides as an Attractive Modality for Therapeutics: A Mini Review

(2018) Muna Abdalla et al.   MOLECULES

Toward the Design of Molecular Chameleons: Flexible Shielding of an Amide Bond Enhances Macrocycle Cell Permeability

(2018) Mohit Tyagi et al.   ORGANIC LETTERS

Rationalization of the Membrane Permeability Differences in a Series of Analogue Cyclic Decapeptides

(2018) Jagna Witek et al.   Journal of Chemical Information and Modeling

Modulation of Oral Bioavailability and Metabolism for Closely Related Cyclic Hexapeptides

(2017) Thomas Vorherr et al.   International Journal of Peptide Research and Therapeutics

Quantifying the chameleonic properties of macrocycles and other high-molecular-weight drugs

(2016) Adrian Whitty et al.   DRUG DISCOVERY TODAY

Structural and conformational determinants of macrocycle cell permeability

(2016) Björn Over et al.   Nature Chemical Biology

Small molecules, big targets: drug discovery faces the protein–protein interaction challenge

(2016) Duncan E. Scott et al.   NATURE REVIEWS DRUG DISCOVERY

Systematic Targeting of Protein–Protein Interactions

(2016) Ashley E. Modell et al.   TRENDS IN PHARMACOLOGICAL SCIENCES

MDTraj: A Modern Open Library for the Analysis of Molecular Dynamics Trajectories

(2015) Robert T. McGibbon et al.   BIOPHYSICAL JOURNAL

Peptide therapeutics: current status and future directions

(2015) Keld Fosgerau et al.   DRUG DISCOVERY TODAY

PyEMMA 2: A Software Package for Estimation, Validation, and Analysis of Markov Models

(2015) Martin K. Scherer et al.   Journal of Chemical Theory and Computation

Going Out on a Limb: Delineating The Effects of β-Branching, N-Methylation, and Side Chain Size on the Passive Permeability, Solubility, and Flexibility of Sanguinamide A Analogues

(2015) Andrew T. Bockus et al.   JOURNAL OF MEDICINAL CHEMISTRY

Effects of Thionation and Fluorination on Cis–Trans Isomerization in Tertiary Amides: An Investigation of N-Alkylglycine (Peptoid) Rotamers

(2015) Jens Engel-Andreasen et al.   JOURNAL OF ORGANIC CHEMISTRY

Cell-Permeable Cyclic Peptides from Synthetic Libraries Inspired by Natural Products

(2015) William M. Hewitt et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Peptide to Peptoid Substitutions Increase Cell Permeability in Cyclic Hexapeptides

(2015) Joshua Schwochert et al.   ORGANIC LETTERS

Improving on Nature: Making a Cyclic Heptapeptide Orally Bioavailable

(2014) Daniel S. Nielsen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Rational design and synthesis of an orally bioavailable peptide guided by NMR amide temperature coefficients

(2014) Conan K. Wang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Macrocyclic Drugs and Clinical Candidates: What Can Medicinal Chemists Learn from Their Properties?

(2013) Fabrizio Giordanetto et al.   JOURNAL OF MEDICINAL CHEMISTRY

Cis–Trans Amide Bond Rotamers in β-Peptoids and Peptoids: Evaluation of Stereoelectronic Effects in Backbone and Side Chains

(2013) Jonas S. Laursen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Macrocycles in new drug discovery

(2012) Jamie Mallinson et al.   Future Medicinal Chemistry

Conformer Generation with OMEGA: Learning from the Data Set and the Analysis of Failures

(2012) Paul C. D. Hawkins et al.   Journal of Chemical Information and Modeling

Intestinal Permeability of Cyclic Peptides: Common Key Backbone Motifs Identified

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

Architecture, implementation and parallelisation of the GROMOS software for biomolecular simulation

(2011) Nathan Schmid et al.   COMPUTER PHYSICS COMMUNICATIONS

Definition and testing of the GROMOS force-field versions 54A7 and 54B7

(2011) Nathan Schmid et al.   EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS

GROMOS++ Software for the Analysis of Biomolecular Simulation Trajectories

(2011) Andreas P. Eichenberger et al.   Journal of Chemical Theory and Computation

Optimization of the Potency and Pharmacokinetic Properties of a Macrocyclic Ghrelin Receptor Agonist (Part I): Development of Ulimorelin (TZP-101) from Hit to Clinic

(2011) Hamid R. Hoveyda et al.   JOURNAL OF MEDICINAL CHEMISTRY

Macrocycles Are Great Cycles: Applications, Opportunities, and Challenges of Synthetic Macrocycles in Drug Discovery

(2011) Eric Marsault et al.   JOURNAL OF MEDICINAL CHEMISTRY

On-resin N-methylation of cyclic peptides for discovery of orally bioavailable scaffolds

(2011) Tina R White et al.   Nature Chemical Biology

Intramolecular hydrogen bonding to improve membrane permeability and absorption in beyond rule of five chemical space

(2011) Alexander Alex et al.   MedChemComm

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

Comparing geometric and kinetic cluster algorithms for molecular simulation data

(2010) Bettina Keller et al.   JOURNAL OF CHEMICAL PHYSICS

Solid-Phase Synthesis of N-Substituted Glycine Oligomers (α‑Peptoids) and Derivatives

(2010) Adrian S. Culf et al.   MOLECULES

Improving Oral Bioavailability of Peptides by Multiple N-Methylation: Somatostatin Analogues

(2008) Eric Biron et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

EASY ROESY: Reliable Cross-Peak Integration in Adiabatic Symmetrized ROESY

(2008) Christina M. Thiele et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

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

Protein–protein interaction and quaternary structure

(2008) Joël Janin et al.   QUARTERLY REVIEWS OF BIOPHYSICS