A High-Resolution Data Set of Fatty Acid-Binding Protein Structures. II. Crystallographic Overview, Ligand Classes and Binding Pose

A High-Resolution Data Set of Fatty Acid-Binding Protein Structures. II. Crystallographic Overview, Ligand Classes and Binding Pose

Publication: Structural Biology
Software: ADMET Predictor®
Division: Cheminformatics

Fatty acid-binding proteins (FABPs) belong to the calycin superfamily of proteins, sharing a similar overall structure with a ten-stranded β-barrel that encloses a large interior cavity for fatty-acid binding.

In vitro, in vivo and in silico Assessment of Bioresorbable PLGA-PEG-PLGA Based Thermosensitive Hydrogel Mediated 30-days Delivery of Lurasidone HCl for Schizophrenia

In vitro, in vivo and in silico Assessment of Bioresorbable PLGA-PEG-PLGA Based Thermosensitive Hydrogel Mediated 30-days Delivery of Lurasidone HCl for Schizophrenia

Publication: Int J Biol Macromol
Software: GastroPlus®
Division: PBPK

A novel once-monthly sustained-release injectable dosage form of Lurasidone hydrochloride thermosensitive hydrogel (LURA-H-THG) developed using PLGA-PEG-PLGA, for the treatment of schizophrenia.

In Vitro Oral Cavity Permeability Assessment to Enable Simulation of Drug Absorption

In Vitro Oral Cavity Permeability Assessment to Enable Simulation of Drug Absorption

Publication: Pharmaceutics
Software: ADMET Predictor®
Division: Cheminformatics

The oral cavity represents a convenient route of administration for drugs that exhibit significant hepatic first-pass extraction.

Enhancing Solubility in VHL-Based PROTACs: Optimized USP7 Degraders for Improved Developability

Enhancing Solubility in VHL-Based PROTACs: Optimized USP7 Degraders for Improved Developability

Publication: Journal of Medicinal Chemistry
Software: ADMET Predictor®
Division: Cheminformatics

Limited aqueous solubility, high total polar surface area (TPSA), and high hydrogen-bond donor (HBD) counts have hampered the clinical development of VHL-based proteolysis-targeting chimeras (PROTACs).

Physiologically Based Pharmacokinetic Modeling and Mechanistic In Vitro-In Vivo Correlation for Long-Acting Injectable Suspension

Physiologically Based Pharmacokinetic Modeling and Mechanistic In Vitro-In Vivo Correlation for Long-Acting Injectable Suspension

Conference: CRS
Division: PBPK

Long acting injectable (LAI) suspensions demonstrate extended release by forming depots at the injection site (subcutaneous or intramuscular), from which poorly soluble drugs are slowly dissolved and absorbed into the systemic circulation

Prediction of Monoclonal Antibody Pharmacokinetics in Pediatric Populations Using PBPK Modeling and Simulation

Prediction of Monoclonal Antibody Pharmacokinetics in Pediatric Populations Using PBPK Modeling and Simulation

Publication: Pharmaceutics
Software: GastroPlus®
Division: PBPK

Accurately determining pediatric dosing is essential prior to initiating clinical trials or administering medications in routine clinical settings.

Optimizing Extended-release Formulation of l-tetrahydropalmatine Based on In Vivo Outcomes Using Integrated Modeling Approaches

Optimizing Extended-release Formulation of l-tetrahydropalmatine Based on In Vivo Outcomes Using Integrated Modeling Approaches

Publication: AAPS PharmSciTech
Software: GastroPlus®

l-Tetrahydropalmatine (l-THP) is a promising drug candidate for addiction treatment and needs to be delivered in extended-release dosage forms for safety and efficiency.

Structure-Based Screening of Small-Molecule Interleukin-23 Inhibitors Inspired by Monoclonal Antibody Interactions

Structure-Based Screening of Small-Molecule Interleukin-23 Inhibitors Inspired by Monoclonal Antibody Interactions

Authors: Thai KM, Vu TTT, Mai QM, Le MT
Publication: Molecular Diversity
Software: ADMET Predictor®
Division: Cheminformatics

Interleukin-23 (IL-23) is a key driver of chronic inflammatory diseases, yet current therapies rely on costly monoclonal antibodies.

Solid-State Evaluation of a Newly Emerged Polymorph for Early-Stage Pharmaceutical Development

Solid-State Evaluation of a Newly Emerged Polymorph for Early-Stage Pharmaceutical Development

Publication: Mol Pharm
Software: GastroPlus®
Division: PBPK

This work presents the solid-state evaluation of a new polymorph (Form M) discovered during the early-stage pharmaceutical development of a new chemical entity GDC-6599.