Predicting the Permeability of Macrocycles from Conformational Sampling – Limitations of Molecular Flexibility

Solution conformations explain the chameleonic behaviour of macrocyclic drugs

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

Flexibility in early drug discovery: focus on the beyond-Rule-of-5 chemical space

(2020) Giulia Caron et al.   DRUG DISCOVERY TODAY

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

Conformation and Permeability: Cyclic Hexapeptide Diastereomers

(2019) Satoshi Ono et al.   Journal of Chemical Information and Modeling

Drug Syntheses Beyond the Rule of 5

(2019) Mohit Tyagi et al.   CHEMISTRY-A EUROPEAN JOURNAL

A Chemical Biology Approach to Understanding Molecular Recognition of Lipid II by Nisin(1–12): Synthesis and NMR Ensemble Analysis of Nisin(1–12) and Analogues

(2019) Rachael Dickman et al.   CHEMISTRY-A EUROPEAN JOURNAL

Conformation of the Macrocyclic Drug Lorlatinib in Polar and Nonpolar Environments: A MD Simulation and NMR Study

(2019) Cheng Peng et al.   ACS Omega

Peptidic Macrocycles - Conformational Sampling and Thermodynamic Characterization

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

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

Conformational Flexibility Is a Determinant of Permeability for Cyclosporin

(2018) Conan K. Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

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

Conformation Generation: The State of the Art

(2017) Paul C. D. Hawkins   Journal of Chemical Information and Modeling

Predicting a Drug’s Membrane Permeability: A Computational Model Validated With in Vitro Permeability Assay Data

(2017) Brian J. Bennion et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

(2016) Adrian Whitty et al.   DRUG DISCOVERY TODAY

Simple Predictive Models of Passive Membrane Permeability Incorporating Size-Dependent Membrane-Water Partition

(2016) Siegfried S. F. Leung et al.   Journal of Chemical Information and Modeling

A Historical Excursus on the Statistical Validation Parameters for QSAR Models: A Clarification Concerning Metrics and Terminology

(2016) Paola Gramatica et al.   Journal of Chemical Information and Modeling

Structural and conformational determinants of macrocycle cell permeability

(2016) Björn Over et al.   Nature Chemical Biology

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

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

Relating Caco-2 permeability to molecular properties using block relevance analysis

(2015) T. Potter et al.   MedChemComm

How proteins bind macrocycles

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

QSARINS: A new software for the development, analysis, and validation of QSAR MLR models

(2013) Paola Gramatica et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The UCSF-FDA TransPortal: A Public Drug Transporter Database

(2012) K M Morrissey et al.   CLINICAL PHARMACOLOGY & THERAPEUTICS

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

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

Predicting and Improving the Membrane Permeability of Peptidic Small Molecules

(2012) Salma B. Rafi et al.   JOURNAL OF MEDICINAL CHEMISTRY

Classification of Cytochrome P450 1A2 Inhibitors and Noninhibitors by Machine Learning Techniques

(2008) P. Vasanthanathan et al.   DRUG METABOLISM AND DISPOSITION