Structural and conformational determinants of macrocycle cell permeability

Improving the passive permeability of macrocyclic peptides: Balancing permeability with other physicochemical properties

(2015) Praew Thansandote et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Exploring experimental and computational markers of cyclic peptides: Charting islands of permeability

(2015) Conan K. Wang et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Probing the Physicochemical Boundaries of Cell Permeability and Oral Bioavailability in Lipophilic Macrocycles Inspired by Natural Products

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

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

How Beyond Rule of 5 Drugs and Clinical Candidates Bind to Their Targets

(2015) Bradley C. Doak et al.   JOURNAL OF MEDICINAL CHEMISTRY

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

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

Improving on Nature: Making a Cyclic Heptapeptide Orally Bioavailable

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

Oral Druggable Space beyond the Rule of 5: Insights from Drugs and Clinical Candidates

(2014) Bradley Croy Doak et al.   CHEMISTRY & BIOLOGY

Discovery and Development of Simeprevir (TMC435), a HCV NS3/4A Protease Inhibitor

(2014) Åsa Rosenquist et al.   JOURNAL OF MEDICINAL CHEMISTRY

An NMR Method for the Quantitative Assessment of Intramolecular Hydrogen Bonding; Application to Physicochemical, Environmental, and Biochemical Properties

(2014) Michael H. Abraham et al.   JOURNAL OF ORGANIC CHEMISTRY

Tools and rules for macrocycles

(2014) Christian Heinis   Nature Chemical Biology

How proteins bind macrocycles

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

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

Molecular Docking Characterizes Substrate-Binding Sites and Efflux Modulation Mechanisms within P-Glycoprotein.

(2013) Ricardo J. Ferreira et al.   Journal of Chemical Information and Modeling

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

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

Rapid Measurement of Intracellular Unbound Drug Concentrations

(2013) André Mateus et al.   MOLECULAR PHARMACEUTICS

How hydrogen bonds impact P-glycoprotein transport and permeability

(2012) Prashant V. Desai et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Structural Biology and Drug Discovery of Difficult Targets: The Limits of Ligandability

(2012) Sachin Surade et al.   CHEMISTRY & BIOLOGY

Macrocycles in new drug discovery

(2012) Jamie Mallinson et al.   Future Medicinal Chemistry

Use of 3D Properties to Characterize Beyond Rule-of-5 Property Space for Passive Permeation

(2012) Cristiano R. W. Guimarães et al.   Journal of Chemical Information and Modeling

Structural Modifications that Alter the P-Glycoprotein Efflux Properties of Compounds

(2012) Stephen A. Hitchcock   JOURNAL OF MEDICINAL CHEMISTRY

Quantifying the chemical beauty of drugs

(2012) G. Richard Bickerton et al.   Nature Chemistry

Escape from Flatland 2: complexity and promiscuity

(2012) Frank Lovering   MedChemComm

Build/Couple/Pair Strategy for the Synthesis of Stereochemically Diverse Macrolactams via Head-to-Tail Cyclization

(2012) Mark E. Fitzgerald et al.   ACS Combinatorial Science

LIBSVM

(2012) Chih-Chung Chang et al.   ACM Transactions on Intelligent Systems and Technology

Fragment-based domain shuffling approach for the synthesis of pyran-based macrocycles

(2011) E. Comer et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

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

(2011) Alexander Alex et al.   MedChemComm

Lipophilicity in drug discovery

(2010) Michael J Waring   Expert Opinion on Drug Discovery

Physicochemical Space for Optimum Oral Bioavailability: Contribution of Human Intestinal Absorption and First-Pass Elimination

(2010) Manthena V. S. Varma et al.   JOURNAL OF MEDICINAL CHEMISTRY

Intramolecular Hydrogen Bonding in Medicinal Chemistry

(2010) Bernd Kuhn et al.   JOURNAL OF MEDICINAL CHEMISTRY

An Aldol-Based Build/Couple/Pair Strategy for the Synthesis of Medium- and Large-Sized Rings: Discovery of Macrocyclic Histone Deacetylase Inhibitors

(2010) Lisa A. Marcaurelle et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Membrane transporters in drug development

(2010)   NATURE REVIEWS DRUG DISCOVERY

Application of a Dried-DMSO rapid throughput 24-h equilibrium solubility in advancing discovery candidates

(2009) Yun W. Alelyunas et al.   EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES

Molecular diversity by design

(2009) Stuart L. Schreiber   NATURE

Identification of Novel Specific and General Inhibitors of the Three Major Human ATP-Binding Cassette Transporters P-gp, BCRP and MRP2 Among Registered Drugs

(2009) Pär Matsson et al.   PHARMACEUTICAL RESEARCH

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

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