Artificial intelligence for drug discovery: Are we there yet?

C Hasselgren, TI Oprea - Annual Review of Pharmacology and …, 2024 - annualreviews.org
Drug discovery is adapting to novel technologies such as data science, informatics, and
artificial intelligence (AI) to accelerate effective treatment development while reducing costs …

Artificial intelligence for compound pharmacokinetics prediction

O Obrezanova - Current Opinion in Structural Biology, 2023 - Elsevier
Optimisation of compound pharmacokinetics (PK) is an integral part of drug discovery and
development. Animal in vivo PK data as well as human and animal in vitro systems are …

Quantitative systems pharmacology and machine learning: a match made in heaven or hell?

MJ Tindall, L Cucurull-Sanchez, H Mistry… - Journal of Pharmacology …, 2023 - ASPET
As pharmaceutical development moves from early-stage in vitro experimentation to later in
vivo and subsequent clinical trials, data and knowledge are acquired across multiple time …

Model-based virtual pk/pd exploration and machine learning approach to define pk drivers in early drug discovery

EP Chen, S Dutta, MH Ho… - Journal of Medicinal …, 2024 - ACS Publications
While poor translatability of preclinical efficacy models can be responsible for clinical phase
II failures, misdefinition of the optimal PK properties required to achieve therapeutic efficacy …

Data analytics and data visualization for the pharmaceutical industry

S Parikh, R Patel, D Khunt… - Bioinformatics Tools …, 2023 - Wiley Online Library
In pharmaceutical science, multi‐step drug product development processes generate an
enormous amount of datasets each day as a part of chemistry, pre‐clinical and clinical …

Machine learning framework to predict pharmacokinetic profile of small molecule drugs based on chemical structure

N Pillai, A Abos, D Teutonico… - Clinical and …, 2024 - Wiley Online Library
Accurate prediction of a new compound's pharmacokinetic (PK) profile is pivotal for the
success of drug discovery programs. An initial assessment of PK in preclinical species and …

Application of Virtual Drug Study to New Drug Research and Development: Challenges and Opportunity

X Li, S Liu, D Liu, M Yu, X Wu, H Wang - Clinical Pharmacokinetics, 2024 - Springer
In recent years, virtual drug study, as an emerging research strategy, has become
increasingly important in guiding and promoting new drug research and development …

Advances in the Application of In Silico ADMET Models–An Industry Perspective

W Wang, F Melnikov, J Napoli… - … Drug Discovery: Methods …, 2024 - Wiley Online Library
Small molecule drug discovery involves extensive evaluation of potencies, molecular
physicochemical properties, and pharmacokinetic (PK) properties related to absorption …

In silico PK predictions in Drug Discovery: Benchmarking of Strategies to Integrate Machine Learning with Empiric and Mechanistic PK modelling

M Walter, G Aljayyoussi, B Gerner, H Rapp… - bioRxiv, 2024 - biorxiv.org
A successful drug needs to combine several properties including high potency and good
pharmacokinetic (PK) properties to sustain efficacious plasma concentration over time. To …

Development of a Minimal Physiologically-Based Pharmacokinetic Modeling/Machine Learning Framework for Early Target Pharmacology Assessment

P Mavroudis, K Patidar, N Pillai, S Dhakal, L Avery - 2024 - researchsquare.com
Abstract Development of antibodies often begins with the assessment and optimizing of their
physicochemical properties, and their efficient engagement to the target of interest …