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 (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 …
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?
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 …
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 …
II failures, misdefinition of the optimal PK properties required to achieve therapeutic efficacy …
Data analytics and data visualization for the pharmaceutical industry
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 …
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
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 …
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 …
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 …
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 …
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
Abstract Development of antibodies often begins with the assessment and optimizing of their
physicochemical properties, and their efficient engagement to the target of interest …
physicochemical properties, and their efficient engagement to the target of interest …