Machine Learning on DNA-Encoded Library Count Data Using an Uncertainty-Aware Probabilistic Loss Function

Selecting Approaches for Hit Identification and Increasing Options by Building the Efficient Discovery of Actionable Chemical Matter from DNA-Encoded Libraries

(2021) Timothy L. Foley et al.   SLAS Discovery

DNA Encoded Libraries: A Visitor's Guide

(2020) Dillon T. Flood et al.   ISRAEL JOURNAL OF CHEMISTRY

Characterization of Specific N-α-Acetyltransferase 50 (Naa50) Inhibitors Identified Using a DNA Encoded Library

(2020) Pei-Pei Kung et al.   ACS Medicinal Chemistry Letters

A simple method for determining compound affinity and chemical yield from DNA-encoded library selections

(2020) Justin Hall et al.   BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS

Uncertainty Quantification Using Neural Networks for Molecular Property Prediction

(2020) Lior Hirschfeld et al.   Journal of Chemical Information and Modeling

Machine Learning on DNA-Encoded Libraries: A New Paradigm for Hit Finding

(2020) Kevin McCloskey et al.   JOURNAL OF MEDICINAL CHEMISTRY

Analyzing Learned Molecular Representations for Property Prediction

(2019) Kevin Yang et al.   Journal of Chemical Information and Modeling

DNA Barcoding a Complete Matrix of Stereoisomeric Small Molecules

(2019) Christopher J. Gerry et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Discovery of the First in Vivo Active Inhibitors of the Soluble Epoxide Hydrolase Phosphatase Domain

(2019) Jan S. Kramer et al.   JOURNAL OF MEDICINAL CHEMISTRY

DNA-encoded libraries – an efficient small molecule discovery technology for the biomedical sciences

(2018) Verena Kunig et al.   BIOLOGICAL CHEMISTRY

DNA-encoded chemical libraries - achievements and remaining challenges

(2018) Nicholas Favalli et al.   FEBS LETTERS

Versatile protein recognition by the encoded display of multiple chemical elements on a constant macrocyclic scaffold

(2018) Yizhou Li et al.   Nature Chemistry

MoleculeNet: a benchmark for molecular machine learning

(2018) Zhenqin Wu et al.   Chemical Science

Randomness in DNA Encoded Library Selection Data Can Be Modeled for More Reliable Enrichment Calculation

(2018) Letian Kuai et al.   SLAS Discovery

Quantitative assessment of affinity selection performance using DNA‐encoded chemical libraries

(2018) Alessandro Sannino et al.   CHEMBIOCHEM

A Chemical Biology View of Bioactive Small Molecules and a Binder-Based Approach to Connect Biology to Precision Medicines

(2018) Stuart L. Schreiber   ISRAEL JOURNAL OF CHEMISTRY

QSAR studies of new pyrido[3,4-b]indole derivatives as inhibitors of colon and pancreatic cancer cell proliferation

(2018) Hemantkumar Deokar et al.   MEDICINAL CHEMISTRY RESEARCH

UMI-tools: modeling sequencing errors in Unique Molecular Identifiers to improve quantification accuracy

(2017) Tom Smith et al.   GENOME RESEARCH

Stereospecific Palladium-Catalyzed C–H Arylation of Pyroglutamic Acid Derivatives at the C3 Position Enabled by 8-Aminoquinoline as a Directing Group

(2017) Oscar Verho et al.   ORGANIC LETTERS

Analysis of Current DNA Encoded Library Screening Data Indicates Higher False Negative Rates for Numerically Larger Libraries

(2017) Alexander L. Satz et al.   ACS Combinatorial Science

3D-QSAR studies on Maslinic acid analogs for Anticancer activity against Breast Cancer cell line MCF-7

(2017) Sarfaraz Alam et al.   Scientific Reports

DNA-encoded chemistry: enabling the deeper sampling of chemical space

(2016) Robert A. Goodnow et al.   NATURE REVIEWS DRUG DISCOVERY

From haystack to needle: finding value with DNA encoded library technology at GSK

(2016) Christopher C. Arico-Muendel   MedChemComm

Analysis of the productivity of DNA encoded libraries

(2016) Oliv Eidam et al.   MedChemComm

Novel p38α MAP kinase inhibitors identified from yoctoReactor DNA-encoded small molecule library

(2016) L. K. Petersen et al.   MedChemComm

Simulated Screens of DNA Encoded Libraries: The Potential Influence of Chemical Synthesis Fidelity on Interpretation of Structure–Activity Relationships

(2016) Alexander L. Satz   ACS Combinatorial Science

DNA Encoded Library Selections and Insights Provided by Computational Simulations

(2015) Alexander L. Satz   ACS Chemical Biology

Identification of Structure-Activity Relationships from Screening a Structurally Compact DNA-Encoded Chemical Library

(2015) Raphael M. Franzini et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Interrogating target-specificity by parallel screening of a DNA-encoded chemical library against closely related proteins

(2015) Raphael M. Franzini et al.   CHEMICAL COMMUNICATIONS

Optimized Inhibitors of Soluble Epoxide Hydrolase Improve in Vitro Target Residence Time and in Vivo Efficacy

(2014) Kin Sing Stephen Lee et al.   JOURNAL OF MEDICINAL CHEMISTRY

QSAR Modeling: Where Have You Been? Where Are You Going To?

(2013) Artem Cherkasov et al.   JOURNAL OF MEDICINAL CHEMISTRY

Similarity maps - a visualization strategy for molecular fingerprints and machine-learning methods

(2013) Sereina Riniker et al.   Journal of Cheminformatics

Directed R-Group Combination Graph: A Methodology To Uncover Structure–Activity Relationship Patterns in a Series of Analogues

(2012) Anne Mai Wassermann et al.   JOURNAL OF MEDICINAL CHEMISTRY

3D QSAR and docking study of flavone derivatives as potent inhibitors of influenza H1N1 virus neuraminidase

(2011) Li Gao et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Small-molecule discovery from DNA-encoded chemical libraries

(2011) Ralph E. Kleiner et al.   CHEMICAL SOCIETY REVIEWS

Selection of Carbonic Anhydrase IX Inhibitors from One Million DNA-Encoded Compounds

(2010) Fabian Buller et al.   ACS Chemical Biology

Improved Inhibitors of Trypanothione Reductase by Combination of Motifs: Synthesis, Inhibitory Potency, Binding Mode, and Antiprotozoal Activities

(2010) Christian Eberle et al.   ChemMedChem

Extended-Connectivity Fingerprints

(2010) David Rogers et al.   Journal of Chemical Information and Modeling

3D QSAR of Aminophenyl Benzamide Derivatives as Histone Deacetylase Inhibitors

(2010) Mahipal et al.   Medicinal Chemistry

Unsymmetrical non-adamantyl N,N′-diaryl urea and amide inhibitors of soluble expoxide hydrolase

(2009) Sampath-Kumar Anandan et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Design, synthesis and selection of DNA-encoded small-molecule libraries

(2009) Matthew A Clark et al.   Nature Chemical Biology

Testing the Ratio of Two Poisson Rates

(2008) Kangxia Gu et al.   BIOMETRICAL JOURNAL

Accurate whole human genome sequencing using reversible terminator chemistry

(2008) David R. Bentley et al.   NATURE