Prediction of Oral Pharmacokinetics Using a Combination of In Silico Descriptors and In Vitro ADME Properties

Direct Comparison of Total Clearance Prediction: Computational Machine Learning Model versus Bottom-up Approach Using In Vitro Assay

(2020) Yohei Kosugi et al.   MOLECULAR PHARMACEUTICS

Chemi-Net: A Molecular Graph Convolutional Network for Accurate Drug Property Prediction

(2019) Ke Liu et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Clearance Concepts: Fundamentals and Application to Pharmacokinetic Behavior of Drugs

(2018) Reza Mehvar   JOURNAL OF PHARMACY AND PHARMACEUTICAL SCIENCES

Comparison of Deep Learning With Multiple Machine Learning Methods and Metrics Using Diverse Drug Discovery Data Sets

(2017) Alexandru Korotcov et al.   MOLECULAR PHARMACEUTICS

Molecular graph convolutions: moving beyond fingerprints

(2016) Steven Kearnes et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Deep Neural Nets as a Method for Quantitative Structure–Activity Relationships

(2015) Junshui Ma et al.   Journal of Chemical Information and Modeling

Predicting Clearance Mechanism in Drug Discovery: Extended Clearance Classification System (ECCS)

(2015) Manthena V. Varma et al.   PHARMACEUTICAL RESEARCH

Impact of Physicochemical Profiling for Rational Approach on Drug Discovery

(2013) Shoko Nakashima et al.   CHEMICAL & PHARMACEUTICAL BULLETIN

Time-Split Cross-Validation as a Method for Estimating the Goodness of Prospective Prediction.

(2013) Robert P. Sheridan   Journal of Chemical Information and Modeling

PhRMA CPCDC initiative on predictive models of human pharmacokinetics, part 3: Comparative assessement of prediction methods of human clearance

(2011) Barbara J. Ring et al.   JOURNAL OF PHARMACEUTICAL SCIENCES

In vivo rat PK profiling in drug discovery: new challenges

(2010) Laura Zonzini et al.   Expert Opinion on Drug Discovery

Prediction of Hepatic Clearance in Human From In Vitro Data for Successful Drug Development

(2009) Masato Chiba et al.   AAPS Journal

Predicting Oral Clearance in Humans

(2009) Vikash K Sinha et al.   CLINICAL PHARMACOKINETICS

Automatic QSAR modeling of ADME properties: blood–brain barrier penetration and aqueous solubility

(2008) Olga Obrezanova et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Structure-activity models of oral clearance, cytotoxicity, and LD50: a screen for promising anticancer compounds

(2008) John C Boik et al.   BMC Pharmacology & Toxicology