Multitask machine learning models for predicting lipophilicity (logP) in the SAMPL7 challenge

Multitask machine learning models for predicting lipophilicity (logP) in the SAMPL7 challenge

Authors: Lenselink EB, Stouten PFW
Publication: J Comput Aided Mol Des
Keywords: D-MPNN, logP prediction, Multitask machine learning, SAMPL7
Software: ADMET Predictor®

Accurate prediction of lipophilicity—logP—based on molecular structures is a well-established field. Predictions of logP are often used to drive forward drug discovery projects.

Development of rivaroxaban microemulsion-based hydrogel for transdermal treatment and prevention of venous thromboembolism

Development of rivaroxaban microemulsion-based hydrogel for transdermal treatment and prevention of venous thromboembolism

Authors: Araújo CDCB, Simon A, Honório TDS, Da Silva SVC, Valle IMM, Da Silva LCRP, Rodrigues CR, de Sousa VP, Cabral LM, Sathler PC, do Carmo FA
Publication: Colloids Surf B Biointerfaces
Keywords: Anticoagulant, dermal absorption, dermal delivery, dose optimization, gastroplus, mechanistic absorption, Microemulsion-based hydrogel, pbbm, PBPK modeling, physiologically based biopharmaceutics, Rivaroxaban, tcat, Transdermal delivery, Venous thromboembolism
Software: GastroPlus®

We have developed a microemulsion (ME)-based hydrogel, containing propylene glycol, Azone®, Labrasol®, isobutanol and water (20:3:18:3:56), for the transdermal delivery of rivaroxaban (RVX). Formulation ME-1:RVX...

Combination of a biopharmaceutic classification system and physiologically based pharmacokinetic models to predict absorption properties of baicalein in vitro and in vivo

Combination of a biopharmaceutic classification system and physiologically based pharmacokinetic models to predict absorption properties of baicalein in vitro and in vivo

Authors: Liu Y, Sun J, Zhong L, Li Y, Er AN, Li T, Yang L, Dong L
Publication: Journal of Traditional Chinese Medical Sciences
Keywords: Absorption properties, baicalein, BCS, biopharmaceutical classification system, Chinese herb, gastroplus, in situ intestinal perfusion, intrinsic dissolution rate, IVIVE, mechanistic absorption, pbbm, PBPK modeling, physiologically based biopharmaceutics, physiologically based pharmacokinetics, plant-based
Software: ADMET Predictor®, GastroPlus®

To determine the in vitro and in vivo absorption properties of active ingredients of the Chinese medicine, baicalein, to enrich mechanistic understanding of oral drug absorption.

An insight into the anticancer potential of carbamates and thiocarbamates of 10-demethoxy-10-methylaminocolchicine

An insight into the anticancer potential of carbamates and thiocarbamates of 10-demethoxy-10-methylaminocolchicine

Authors: Krzywik J, Aminpour M, Maj E, Moshari M, Mozga W, Wietrzyk J, Tuszynski JA, Huczyńskia A
Publication: Eur J Med Chem
Keywords: anticancer agents, Carbamate, Crystal structure, Docking studies, QSAR, Thiocarbamate, Tubulin inhibitors
Software: ADMET Predictor®

Colchicine shows very high antimitotic activity, therefore, it is used as a lead compound for generation of new anticancer agents. In the hope of developing novel, useful drugs with more favourable pharmacological...

Model-based dose selection for the phase 3 evaluation of molnupiravir (MOV) in the treatment of COVID-19 in adults

Model-based dose selection for the phase 3 evaluation of molnupiravir (MOV) in the treatment of COVID-19 in adults

Authors: Chawla A, Cao Y, Stone J, Birger R, Sardella S, Wan H, Gaffney L, Therien A, Murgolo N, Painter W, Painter GR, Wayne H, Grobler JA, Rizk ML, Butterton JR, Johnson MG, Brown ML, Paschke A, De Anda C, Gao W
Conference: ECCMID
Keywords: COVID-19, molnupiravir (MOV), pharmacokinetics, SARS-CoV-2
Division: Clinical Pharmacology and Pharmacometrics (CPP)
Therapeutic Areas: Infectious Diseases

There is an urgent need for effective treatment options that are easily administered and readily implementable in health systems globally to reduce the impact of COVID-191

Cosmetics Europe evaluation of 6 in silico skin penetration models

Cosmetics Europe evaluation of 6 in silico skin penetration models

Authors: Grégoire S, Sorrell I, Lange D, Najjar A, Schepky A, Ellison C, Troutman J, Fabian E, Duplan H, Géniès C, Jacques-Jamin C, Klaric M, Hewitt NJ
Publication: Computational Toxicology
Keywords: dermal delivery, gastroplus, IVIVE, mechanistic absorption, pbbm, PBPK modeling, physiologically based biopharmaceutics modeling, tcat, transdermal
Software: GastroPlus®

The ADME TF aims to develop in silico skin penetration models using in vitro human skin penetration data for 25 chemicals solubilized in water.

Predicting quantitatively P-glycoprotein mediated drug-drug interactions and intestinal absorption using humanized mice

Predicting quantitatively P-glycoprotein mediated drug-drug interactions and intestinal absorption using humanized mice

Authors: Miyake T, Tsutsui H, Haraya K, Tachibana T, Morimoto K, Takehara S, Ayabe M, Kazuki Y
Publication: Br J Pharmacol
Keywords: DDIs, gastroplus, IVIVE, pbbm, PBPK modeling, pgp, physiologically based biopharmaceutics modeling, transporters
Software: GastroPlus®

P-glycoprotein (P-gp) exhibits a broad specificity for substrates and affects their pharmacokinetics, especially intestinal absorption.

Predicting the potential toxicity of 26 components in Cassiae semen using in silico and in vitro approaches

Predicting the potential toxicity of 26 components in Cassiae semen using in silico and in vitro approaches

Authors: Yang J, Wang S, Zhang T, Sun Y, Han L, Banahene PO, Wang Q
Publication: Cur Res Tox
Keywords: Cassia obtusifolia L, Cassiae semen, cytotoxicity, general linear models (GLMs), QSAR model
Software: ADMET Predictor®, GastroPlus®

Cassiae semen are dried and ripe seeds of Cassia obtusifolia L. or Cassia tora L. (Fabaceae) and have been made into roasted tea or used as a traditional medicine in Asian countries.

Biocompatible solvent selection based on thermodynamic and computational solubility models, in-silico GastroPlus prediction, and cellular studies of ketoconazole for subcutaneous delivery

Biocompatible solvent selection based on thermodynamic and computational solubility models, in-silico GastroPlus prediction, and cellular studies of ketoconazole for subcutaneous delivery

Authors: Hussain A, Alshehri S, Ramzan M, Afzal O, Altamimi ASA, Alossaimi MA
Publication: J Drug Deliv Sci Technol
Keywords: dermal delivery, excipients, gastroplus, injection, pbbm, PBPK modeling, physiologically based biopharmaceutics modeling, subq
Software: GastroPlus®

We aimed to identify a suitable solvent [dimethyl acetamide (DMA), ethyl acetate, (EA), N-methyl pyrrolidone (NMP), cremophor-EL (CEL), transcutol-HP (THP), polyethylene glycol 400 (PEG-400), limonene and ethanol]...

In Silico Modeling and Simulation to Guide Bioequivalence Testing for Oral Drugs in a Virtual Population

In Silico Modeling and Simulation to Guide Bioequivalence Testing for Oral Drugs in a Virtual Population

Authors: Zhang F, Gao H, Jia F, Wu X, Liu B, Wang H
Publication: Clin Pharmacokinet
Keywords: gastroplus, mechanistic absorption model, pbbm, PBPK modeling, physiologically based biopharmaceutics, population simulations, vbe, virtual bioequivalence trials
Software: GastroPlus®

Model-informed drug discovery and development (MID3) shows great advantages...

Population Pharmacokinetics (Pop PK) of MYL‑1402O (a Proposed Biosimilar to Bevacizumab) and Reference Product (Avastin) in Patients With Nonsquamous Non-Small Cell Lung Cancer (nsNSCLC)

Population Pharmacokinetics (Pop PK) of MYL‑1402O (a Proposed Biosimilar to Bevacizumab) and Reference Product (Avastin) in Patients With Nonsquamous Non-Small Cell Lung Cancer (nsNSCLC)

Authors: Owen JS, Rackley R, Hummel MA, Roepcke S, Huang H, Liu M, Idris T, Murugesan SMN, Vishweswaramurthy A, Loganathan S, Ranganna G, Barve A, Waller CF, Socinski MA
Publication: Journal of Clinical Oncology
Keywords: Avastin, bevacizumab, biosimilar, MYL-1402O, nonsquamous non-small cell lung cancer, nsNSCLC, population pharmacokinetics
Division: Clinical Pharmacology and Pharmacometrics (CPP)

MYL-1402O (MYL) is a proposed biosimilar to bevacizumab reference product. A multicenter, double blind randomized, phase 3 study compared the efficacy, safety, PK, and immunogenicity of...

Treatment Optimization of Maintenance Immunosuppressive Agents in Pediatric Renal Transplant Recipients

Treatment Optimization of Maintenance Immunosuppressive Agents in Pediatric Renal Transplant Recipients

Authors: Roberts JK, Job KM, Enioutina EY, IIIamola SM, Kumar S, Rashid J, Ward RM, Fukuda T, Sherbotie J, Sherwin CM
Publication: Expert Opin Drug Metab Toxicol
Keywords: Graft survival, immunosuppressant, immunosuppressive agents, kidney transplantation, Pediatric, pharmacokinetics, renal transplant
Division: Clinical Pharmacology and Pharmacometrics (CPP)

Introduction: Graft survival in pediatric kidney transplant patients has increased significantly within the last three decades, correlating with the discovery and utilization of new immunosuppressants as well as...

Experimental Solubility of Ketoconazole, Validation Models, and In vivo Prediction in Human Based on GastroPlus

Experimental Solubility of Ketoconazole, Validation Models, and In vivo Prediction in Human Based on GastroPlus

Authors: Hussain A, Altamimi MA, Alshehri S, Imam SS, Haque MW
Publication: AAPS PharmSciTech
Keywords: gastroplus, mechanistic absorption model, pbbm, PBPK modeling, physiologically based biopharmaceutics, subcutaneous delivery, subq injection
Software: GastroPlus®

The study aimed to identify a suitable cosolvent + water mixture for subcutaneous...