Computational approaches in preclinical studies on drug discovery and development

F Wu, Y Zhou, L Li, X Shen, G Chen, X Wang… - Frontiers in …, 2020 - frontiersin.org
Because undesirable pharmacokinetics and toxicity are significant reasons for the failure of
drug development in the costly late stage, it has been widely recognized that drug ADMET …

[HTML][HTML] Characterization of different contaminants and current knowledge for defining chemical mixtures in human milk: A review

ZH Chi, CG Goodyer, BF Hales, S Bayen - Environment International, 2023 - Elsevier
Hundreds of xenobiotics, with very diverse origins, have been detected in human milk,
including contaminants of emerging concern, personal care products and other current-use …

Comprehensive ensemble in QSAR prediction for drug discovery

S Kwon, H Bae, J Jo, S Yoon - BMC bioinformatics, 2019 - Springer
Background Quantitative structure-activity relationship (QSAR) is a computational modeling
method for revealing relationships between structural properties of chemical compounds …

DrugOOD: Out-of-Distribution (OOD) Dataset Curator and Benchmark for AI-aided Drug Discovery--A Focus on Affinity Prediction Problems with Noise Annotations

Y Ji, L Zhang, J Wu, B Wu, LK Huang, T Xu… - arXiv preprint arXiv …, 2022 - arxiv.org
AI-aided drug discovery (AIDD) is gaining increasing popularity due to its promise of making
the search for new pharmaceuticals quicker, cheaper and more efficient. In spite of its …

[HTML][HTML] Estimate ecotoxicity characterization factors for chemicals in life cycle assessment using machine learning models

P Hou, O Jolliet, J Zhu, M Xu - Environment International, 2020 - Elsevier
In life cycle assessment, characterization factors are used to convert the amount of the
chemicals and other pollutants generated in a product's life cycle to the standard unit of an …

Comparative evaluation of chemical life cycle inventory generation methods and implications for life cycle assessment results

AG Parvatker, MJ Eckelman - ACS Sustainable Chemistry & …, 2018 - ACS Publications
A life cycle assessment (LCA) practitioner is often faced with the problem of missing
chemical life cycle inventory (LCI) data sets, as current databases cover only a small fraction …

Drug-dendrimer complexes and conjugates: Detailed furtherance through theory and experiments

RY Sathe, PV Bharatam - Advances in colloid and interface science, 2022 - Elsevier
Dendritic nanovectors-based drug delivery has gained significant attention in the past
couple of decades. Dendrimers play a crucial role in deciding the solubility of sparingly …

Navigating through the minefield of read-across tools: A review of in silico tools for grouping

G Patlewicz, G Helman, P Pradeep, I Shah - Computational Toxicology, 2017 - Elsevier
Read-across is a popular data gap filling technique used within analogue and category
approaches for regulatory purposes. In recent years there have been many efforts focused …

Consensus versus individual QSARs in classification: comparison on a large-scale case study

C Valsecchi, F Grisoni, V Consonni… - Journal of chemical …, 2020 - ACS Publications
Consensus strategies have been widely applied in many different scientific fields, based on
the assumption that the fusion of several sources of information increases the outcome …

Decision tree models to classify nanomaterials according to the DF4nanoGrouping scheme

A Gajewicz, T Puzyn, K Odziomek, P Urbaszek… - …, 2018 - Taylor & Francis
To keep pace with its rapid development an efficient approach for the risk assessment of
nanomaterials is needed. Grouping concepts as developed for chemicals are now being …