Machine Learning guided early drug discovery of small molecules

Machine Learning guided early drug discovery of small molecules

Authors: Pillai N, Dasgupta A, Sudsakorn S, Fretland J, Mavroudisa PD
Publication: Drug Discov Today
Keywords: Candidate selection, drug discovery, machine learning, Molecular screening, Small molecules
Software: ADMET Predictor®

Machine learning (ML) approaches have been widely adopted within the early stages of the drug discovery process, particularly within the context of small-molecule drug...

Absence of association between abatacept exposure levels and initial infection in patients with RA: a post hoc analysis of the randomized, placebo-controlled AVERT-2 study

Absence of association between abatacept exposure levels and initial infection in patients with RA: a post hoc analysis of the randomized, placebo-controlled AVERT-2 study

Authors: Emery P, Fleischmann R, Wong R, Lozenski K, Tanaka Y, Bykerk V, Bingham CO, Huizinga TWJ, Citera G, Elbez Y, Perera V, Murthy B, Fellows Maxwell K, Passarell JA, Hedrich W, Williams D
Conference: EULAR
Keywords: abatacept, AVERT-2, RA, rheumatoid arthritis
Division: Clinical Pharmacology and Pharmacometrics (CPP)

Infections are the most commonly reported AEs in patients with RA treated with immunosuppressive therapies, and

Chronotherapy based on modified-release hydrocortisone to restore the physiological cortisol diurnal rhythm

Chronotherapy based on modified-release hydrocortisone to restore the physiological cortisol diurnal rhythm

Authors: Whitaker MJ, Huatan H, Ross RJ
Keywords: extended release, formulation design, gastroplus, mechanistic absorption model, pbbm, physiologically based biopharmaceutics modeling
Software: GastroPlus®

In this inspirational note, we describe the development of an endocrine chronotherapy to restore the physiological rhythm of the essential adrenal stress hormone, cortisol.

The Use of Physiologically Based Pharmacokinetic Analyses-in Biopharmaceutics Applications -Regulatory and Industry Perspectives

The Use of Physiologically Based Pharmacokinetic Analyses-in Biopharmaceutics Applications -Regulatory and Industry Perspectives

Authors: Anand O, Pepin XJ, Kolhatkar V, Seo P
Publication: Pharm Res
Keywords: clinical relevance, dissolution specifications, drug product development, gastroplus, pbbm, PBPK modeling, physiologically based biopharmaceutics, safe space
Software: GastroPlus®

The use of physiologically based pharmacokinetic (PBPK) modeling to support the drug product quality attributes, also known as physiologically based biopharmaceutics modeling...

ADMET Predictor® 10.4 (APX.4) Release Webinar

ADMET Predictor® 10.4 (APX.4) Release Webinar

Authors: Miller D, Jamois E
Keywords: ADMET, ADMET cheminformatics, admet predictor, ames mutagenicity, APX.4, HTPK simulation module
Software: ADMET Predictor®
Division: PBPK

Eric Jamois, Director of Business Development, will host a webinar on Wednesday, May 18th to introduce the new ADMET Predictor® 10.4 (APX.4) flagship machine learning platform for ADMET modeling, with extended capabilities for data analysis, metabolism prediction, and AI-driven drug design. David Miller, VP of ADMET Cheminformatics will show some of the new features in APX.4.

2021 White Paper on Recent Issues in Bioanalysis: Mass Spec of Proteins, Extracellular Vesicles, CRISPR, Chiral Assays, Oligos; Nanomedicines Bioanalysis; ICH M10 Section 7.1; Non-Liquid & Rare Matrices; Regulatory Inputs ( Part 1A – Recommendations on Endogenous Compounds, Small Molecules, Complex Methods, Regulated Mass Spec of Large Molecules, Small Molecule, PoC & Part 1B – Regulatory Agencies’ Inputs on Bioanalysis, Biomarkers, Immunogenicity, Gene & Cell Therapy and Vaccine)

2021 White Paper on Recent Issues in Bioanalysis: Mass Spec of Proteins, Extracellular Vesicles, CRISPR, Chiral Assays, Oligos; Nanomedicines Bioanalysis; ICH M10 Section 7.1; Non-Liquid & Rare Matrices; Regulatory Inputs ( Part 1A – Recommendations on Endogenous Compounds, Small Molecules, Complex Methods, Regulated Mass Spec of Large Molecules, Small Molecule, PoC & Part 1B – Regulatory Agencies’ Inputs on Bioanalysis, Biomarkers, Immunogenicity, Gene & Cell Therapy and Vaccine)

Authors: Kaur S, Alley SC, Szapacs M, Wilson A, Ciccimaro E, Su D, Henderson N, Chen L, Garofolo F, Hengel S, Jian W, Kellie JF, Lee A, Mehl J, Palandra J, Qui H, Savoie N, Shakleya D, Staelens L, Sugimoto H, Sumner G, Welink J, Wheller R, Xue YJ, Zeng J, Zhang J, Zhou H, Wang J, Summerfield S, Kavetska O, Dillen L, Ramanathan R, Baratta M, Edmison A, Ferrari L, Fischer S, Fraier D, Haidar S, Heermeier K, James C, Ji A, Luo L, Santos GML, Post N, Rosenbaum AI, Sporring S, Surapaneni S, Vinter S, Wan KF, Woolf E, Cho SJ, Kossary E, Prior S, Abhari MR, Soo C, Wang YM, Bandukwala A, Cherry E, Cludts I, Ghosh S, Hopper S, Ishii-Watabe A, Kirshner S, Maher K, Maxfield K, Pedras-Vasconcelos J, Saito Y, Smith D, Solstad T, Verthelyi D, Wadhwa M, Wagner L, Waxenecker G, Yan H, Zhang L
Publication: Bioanalysis
Keywords: bioanalysis, biomarkers, cell therapy, gene therapy, immunogenicity, vaccine, WRIB
Division: Regulatory Strategies

The 15th edition of the Workshop on Recent Issues in Bioanalysis (15th WRIB) was held on 27 September to 1 October 2021.

Comparing the Liver Safety Profiles of 4 Next-Generation CGRP Receptor Antagonists to the Hepatotoxic CGRP Inhibitor Telcagepant Using Quantitative Systems Toxicology Modeling

Comparing the Liver Safety Profiles of 4 Next-Generation CGRP Receptor Antagonists to the Hepatotoxic CGRP Inhibitor Telcagepant Using Quantitative Systems Toxicology Modeling

Authors: Woodhead JL, Siler SQ, Howell BA, Watkins PB, Conway C
Publication: Toxicol Sci
Keywords: DILIsym, gastroplus, hepatotoxicity, machine learning PBPK QST(P) marriage, PBPK modeling, physiologically based pharmacokinetics, QST, systems toxicology
Software: DILIsym®, GastroPlus®
Division: PBPK

Calcitonin gene-related peptide (CGRP) signaling inhibitors have shown efficacy in both the acute and preventive treatment of migraine.

Molluskicidal activity of 3-aryl-2-hydroxy-1,4-naphthoquinones against Biomphalaria glabrata

Molluskicidal activity of 3-aryl-2-hydroxy-1,4-naphthoquinones against Biomphalaria glabrata

Authors: de Luna Martins D, Silva NAA, Ferreira VF, Rangel LS, Santos JAA, Faria RX
Publication: Acta Tropica
Keywords: lawsone, Molluskicide, Quinones, Schistosoma, Schistosomiasis, Snail
Software: ADMET Predictor®
Therapeutic Areas: Anti-effective

Schistosomiasis is the second most prevalent parasitic infectious disease after malaria, which affects millions of people worldwide and causes health and socioeconomic...

Discovery of new chemotypes of dual 5-HT2A/D2 receptor antagonists with a strategy of drug design methodologies

Discovery of new chemotypes of dual 5-HT2A/D2 receptor antagonists with a strategy of drug design methodologies

Authors: Radan M, Djikic T, Nikolic K
Publication: Future Med Chem
Keywords: -HT2A, 3D-QSAR5, D2, fragment-based drug design, H1, molecular docking, molecular dynamics simulations
Software: ADMET Predictor®
Therapeutic Areas: CNS

Aim: Through the application of structure- and ligand-based methods, the authors aimed to create an integrative approach to developing a computational protocol for the...