DeepDelta: predicting ADMET improvements of molecular derivatives with deep learning

Inside the nascent industry of AI-designed drugs

(2023) Carrie Arnold   NATURE MEDICINE

Turning high-throughput structural biology into predictive inhibitor design

(2023) Kadi L. Saar et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Improving ΔΔG Predictions with a Multitask Convolutional Siamese Network

(2022) Andrew T. McNutt et al.   Journal of Chemical Information and Modeling

Transfer learning for solvation free energies: From quantum chemistry to experiments

(2021) Florence H. Vermeire et al.   CHEMICAL ENGINEERING JOURNAL

Siamese Recurrent Neural Network with a Self-Attention Mechanism for Bioactivity Prediction

(2021) Daniel Fernández-Llaneza et al.   ACS Omega

Pairwise Difference Regression: A Machine Learning Meta-algorithm for Improved Prediction and Uncertainty Quantification in Chemical Search

(2021) Michael Tynes et al.   Journal of Chemical Information and Modeling

Feature importance correlation from machine learning indicates functional relationships between proteins and similar compound binding characteristics

(2021) Raquel Rodríguez-Pérez et al.   Scientific Reports

In Silico Prediction of Human Renal Clearance of Compounds Using Quantitative Structure-Pharmacokinetic Relationship Models

(2020) Jianhui Chen et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Quantitative Prediction of Hemolytic Toxicity for Small Molecules and Their Potential Hemolytic Fragments by Machine Learning and Recursive Fragmentation Methods

(2020) Suqing Zheng et al.   Journal of Chemical Information and Modeling

Artificial intelligence in chemistry and drug design

(2020) Nathan Brown et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

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

Design, synthesis, and carbonic anhydrase inhibition activity of benzenesulfonamide-linked novel pyrazoline derivatives

(2019) Alaa A.-M. Abdel-Aziz et al.   BIOORGANIC CHEMISTRY

Concepts of Artificial Intelligence for Computer-Assisted Drug Discovery

(2019) Xin Yang et al.   CHEMICAL REVIEWS

Analyzing Learned Molecular Representations for Property Prediction

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

Computational Model To Predict the Fraction of Unbound Drug in the Brain

(2019) Tsuyoshi Esaki et al.   Journal of Chemical Information and Modeling

TREND ANALYSIS OF A DATABASE OF INTRAVENOUS PHARMACOKINETIC PARAMETERS IN HUMANS FOR 1352 DRUG COMPOUNDS

(2018) Franco Lombardo et al.   DRUG METABOLISM AND DISPOSITION

Practical Model Selection for Prospective Virtual Screening

(2018) Shengchao Liu et al.   Journal of Chemical Information and Modeling

In Silico Absorption, Distribution, Metabolism, Excretion, and Pharmacokinetics (ADME-PK): Utility and Best Practices. An Industry Perspective from the International Consortium for Innovation through Quality in Pharmaceutical Development

(2017) Franco Lombardo et al.   JOURNAL OF MEDICINAL CHEMISTRY

In Silico Prediction of Volume of Distribution in Humans. Extensive Data Set and the Exploration of Linear and Nonlinear Methods Coupled with Molecular Interaction Fields Descriptors

(2016) Franco Lombardo et al.   Journal of Chemical Information and Modeling

ADME Properties Evaluation in Drug Discovery: Prediction of Caco-2 Cell Permeability Using a Combination of NSGA-II and Boosting

(2016) Ning-Ning Wang et al.   Journal of Chemical Information and Modeling

Multi-objective active machine learning rapidly improves structure–activity models and reveals new protein–protein interaction inhibitors

(2016) D. Reker et al.   Chemical Science

Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach

(2015) Raghunathan Ramakrishnan et al.   Journal of Chemical Theory and Computation

FreeSolv: a database of experimental and calculated hydration free energies, with input files

(2014) David L. Mobley et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

In Silico ADMET Prediction: Recent Advances, Current Challenges and Future Trends

(2013) Feixiong Cheng et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Matched Molecular Pair Analysis in drug discovery

(2013) Alexander G. Dossetter et al.   DRUG DISCOVERY TODAY

Mechanistic insights from comparing intrinsic clearance values between human liver microsomes and hepatocytes to guide drug design

(2012) Li Di et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Diagnosing the decline in pharmaceutical R&D efficiency

(2012) Jack W. Scannell et al.   NATURE REVIEWS DRUG DISCOVERY

ChEMBL: a large-scale bioactivity database for drug discovery

(2011) A. Gaulton et al.   NUCLEIC ACIDS RESEARCH

Computationally Efficient Algorithm to Identify Matched Molecular Pairs (MMPs) in Large Data Sets

(2010) Jameed Hussain et al.   Journal of Chemical Information and Modeling

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