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 …
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
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 …
including contaminants of emerging concern, personal care products and other current-use …
Comprehensive ensemble in QSAR prediction for drug discovery
Background Quantitative structure-activity relationship (QSAR) is a computational modeling
method for revealing relationships between structural properties of chemical compounds …
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
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 …
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
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 …
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 …
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 …
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
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 …
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
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 …
the assumption that the fusion of several sources of information increases the outcome …
Decision tree models to classify nanomaterials according to the DF4nanoGrouping scheme
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 …
nanomaterials is needed. Grouping concepts as developed for chemicals are now being …