Trends in Molecular Properties, Bioavailability, and Permeability across the Bayer Compound Collection

PROTAC targeted protein degraders: the past is prologue

(2022) Miklós Békés et al.   NATURE REVIEWS DRUG DISCOVERY

Discovery of XL01126: A Potent, Fast, Cooperative, Selective, Orally Bioavailable, and Blood–Brain Barrier Penetrant PROTAC Degrader of Leucine-Rich Repeat Kinase 2

(2022) Xingui Liu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

LipMetE (Lipophilic Metabolism Efficiency) as a Simple Guide for Half-Life and Dosing Regimen Prediction of Oral Drugs

(2022) Giuseppe Cecere et al.   ACS Medicinal Chemistry Letters

A selective and orally bioavailable VHL-recruiting PROTAC achieves SMARCA2 degradation in vivo

(2022) Christiane Kofink et al.   Nature Communications

Prediction of Chameleonic Efficiency

(2021) Laurent David et al.   ChemMedChem

PROTAC cell permeability and oral bioavailability: a journey into uncharted territory

(2021) Vasanthanathan Poongavanam et al.   Future Medicinal Chemistry

Facts, Patterns and Principles in Drug Discovery: appraising the Rule of 5 with measured physicochemical data.

(2020) Christopher P. Tinworth et al.   JOURNAL OF MEDICINAL CHEMISTRY

Lysis of membrane lipids promoted by small organic molecules: Reactivity depends on structure but not lipophilicity

(2020) Hannah M. Britt et al.   Science Advances

The Critical Role of Passive Permeability in Designing Successful Drugs

(2020) Li Di et al.   ChemMedChem

Optimising proteolysis-targeting chimeras (PROTACs) for oral drug delivery: a drug metabolism and pharmacokinetics perspective

(2020) Andy Pike et al.   DRUG DISCOVERY TODAY

Bayer’s in silico ADMET platform: a journey of machine learning over the past two decades

(2020) Andreas H. Göller et al.   DRUG DISCOVERY TODAY

P-Glycoprotein: One Mechanism, Many Tasks and the Consequences for Pharmacotherapy of Cancers

(2020) Anna Seelig   Frontiers in Oncology

Solution Conformations Shed Light on PROTAC Cell Permeability

(2020) Yoseph Atilaw et al.   ACS Medicinal Chemistry Letters

Drug–Membrane Permeability across Chemical Space

(2019) Roberto Menichetti et al.   ACS Central Science

Proteolysis targeting chimeras (PROTACs) in ‘beyond rule-of-five’ chemical space: Recent progress and future challenges

(2019) Scott D. Edmondson et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Permeability prediction for zwitterions via chromatographic indexes and classification into ‘certain’ and ‘uncertain’

(2019) Francesco Caudana et al.   Future Medicinal Chemistry

Prediction of Oral Bioavailability in Rats: Transferring Insights from in Vitro Correlations to (Deep) Machine Learning Models Using in Silico Model Outputs and Chemical Structure Parameters

(2019) Sebastian Schneckener et al.   Journal of Chemical Information and Modeling

Modeling Physico-Chemical ADMET Endpoints with Multitask Graph Convolutional Networks

(2019) Floriane Montanari et al.   MOLECULES

Two Decades under the Influence of the Rule of Five and the Changing Properties of Approved Oral Drugs

(2018) Michael D. Shultz   JOURNAL OF MEDICINAL CHEMISTRY

An approach towards enhancement of a screening library: The Next Generation Library Initiative (NGLI) at Bayer — against all odds?

(2018) Markus Follmann et al.   DRUG DISCOVERY TODAY

Clearance in Drug Design

(2018) Dennis A. Smith et al.   JOURNAL OF MEDICINAL CHEMISTRY

How Big Is Too Big for Cell Permeability?

(2017) Pär Matsson et al.   JOURNAL OF MEDICINAL CHEMISTRY

Beyond the Rule of 5: Lessons Learned from AbbVie’s Drugs and Compound Collection

(2017) David A. DeGoey et al.   JOURNAL OF MEDICINAL CHEMISTRY

Improving Drug Design: An Update on Recent Applications of Efficiency Metrics, Strategies for Replacing Problematic Elements, and Compounds in Nontraditional Drug Space

(2016) Nicholas A. Meanwell   CHEMICAL RESEARCH IN TOXICOLOGY

Drug discovery beyond the rule of 5 - Opportunities and challenges

(2016) Bradley C. Doak et al.   Expert Opinion on Drug Discovery

Advances in computationally modeling human oral bioavailability

(2015) Junmei Wang et al.   ADVANCED DRUG DELIVERY REVIEWS

Quantitative structure–permeability relationships at various pH values for acidic and basic drugs and drug-like compounds

(2015) M. Oja et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

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

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

Best of Both Worlds: Combining Pharma Data and State of the Art Modeling Technology To Improve in Silico pKa Prediction

(2014) Robert Fraczkiewicz et al.   Journal of Chemical Information and Modeling

High Throughput Method for the Indirect Detection of Intramolecular Hydrogen Bonding

(2014) Gilles H. Goetz et al.   JOURNAL OF MEDICINAL CHEMISTRY

EPSA: A Novel Supercritical Fluid Chromatography Technique Enabling the Design of Permeable Cyclic Peptides

(2014) Gilles H. Goetz et al.   ACS Medicinal Chemistry Letters

Evaluating the Differences in Cycloalkyl Ether Metabolism Using the Design Parameter “Lipophilic Metabolism Efficiency” (LipMetE) and a Matched Molecular Pairs Analysis

(2013) Antonia F. Stepan et al.   JOURNAL OF MEDICINAL CHEMISTRY

Getting physical in drug discovery II: the impact of chromatographic hydrophobicity measurements and aromaticity

(2011) Robert J. Young et al.   DRUG DISCOVERY TODAY

P-glycoprotein substrate transport assessed by comparing cellular and vesicular ATPase activity

(2009) Pierluigi Nervi et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES

Using the Golden Triangle to optimize clearance and oral absorption

(2009) Ted W. Johnson et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Defining optimum lipophilicity and molecular weight ranges for drug candidates—Molecular weight dependent lower logD limits based on permeability

(2009) Michael J. Waring   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS