Concepts of artificial intelligence for computer-assisted drug discovery
X Yang, Y Wang, R Byrne, G Schneider… - Chemical …, 2019 - ACS Publications
Artificial intelligence (AI), and, in particular, deep learning as a subcategory of AI, provides
opportunities for the discovery and development of innovative drugs. Various machine …
opportunities for the discovery and development of innovative drugs. Various machine …
Using chemical structure information to develop predictive models for in vitro toxicokinetic parameters to inform high-throughput risk-assessment
The toxicokinetic (TK) parameters fraction of the chemical unbound to plasma proteins and
metabolic clearance are critical for relating exposure and internal dose when building in …
metabolic clearance are critical for relating exposure and internal dose when building in …
IDL-PPBopt: a strategy for prediction and optimization of human plasma protein binding of compounds via an interpretable deep learning method
C Lou, H Yang, J Wang, M Huang, W Li… - Journal of Chemical …, 2022 - ACS Publications
The prediction and optimization of pharmacokinetic properties are essential in lead
optimization. Traditional strategies mainly depend on the empirical chemical rules from …
optimization. Traditional strategies mainly depend on the empirical chemical rules from …
Machine learning prediction of hydrocarbon mixture lower flammability limits using quantitative structure‐property relationship models
Lower flammability limit (LFL) of hydrocarbon mixture is a critical property for fire and
explosion hazards. In this study, by using experimental LFL data of hydrocarbon mixture …
explosion hazards. In this study, by using experimental LFL data of hydrocarbon mixture …
Calculated hydration free energies become less accurate with increases in molecular weight
SM Ivanov - PLoS One, 2024 - journals.plos.org
In order for computer-aided drug design to fulfil its long held promise of delivering new
medicines faster and cheaper, extensive development and validation work must be done …
medicines faster and cheaper, extensive development and validation work must be done …
Evaluation of Anti-wear Properties of Different Vegetable Oils Based on QSPR Model
J Liu, R Zhang, S Yang, T Liu, C Yi, Y Zhang, D Jia - Tribology Letters, 2023 - Springer
Vegetable oils can be used as an alternative to traditional mineral-based lubricants because
of their biodegradation and good lubrication. Considering that vegetable oils are mixtures …
of their biodegradation and good lubrication. Considering that vegetable oils are mixtures …
QSAR development for plasma protein binding: influence of the ionization state
Purpose This study explored several strategies to improve the performance of literature
QSAR models for plasma protein binding (PPB), such as a suitable endpoint transformation …
QSAR models for plasma protein binding (PPB), such as a suitable endpoint transformation …
[HTML][HTML] The state-of-the-art machine learning model for Plasma Protein Binding Prediction: computational modeling with OCHEM and experimental validation
Plasma protein binding (PPB) is closely related to pharmacokinetics, pharmacodynamics
and drug toxicity. Existing models for predicting PPB often suffer from low prediction …
and drug toxicity. Existing models for predicting PPB often suffer from low prediction …
QSAR modeling for predicting mutagenic toxicity of diverse chemicals for regulatory purposes
N Basant, S Gupta - Environmental Science and Pollution Research, 2017 - Springer
The safety assessment process of chemicals requires information on their mutagenic
potential. The experimental determination of mutagenicity of a large number of chemicals is …
potential. The experimental determination of mutagenicity of a large number of chemicals is …
Modeling the pH and temperature dependence of aqueousphase hydroxyl radical reaction rate constants of organic micropollutants using QSPR approach
S Gupta, N Basant - Environmental Science and Pollution Research, 2017 - Springer
Designing of advanced oxidation process (AOP) requires knowledge of the aqueous phase
hydroxyl radical (● OH) reactions rate constants (k OH), which are strictly dependent upon …
hydroxyl radical (● OH) reactions rate constants (k OH), which are strictly dependent upon …