Artificial intelligence and machine learning‐aided drug discovery in central nervous system diseases: State‐of‐the‐arts and future directions
Neurological disorders significantly outnumber diseases in other therapeutic areas.
However, developing drugs for central nervous system (CNS) disorders remains the most …
However, developing drugs for central nervous system (CNS) disorders remains the most …
From machine learning to deep learning: progress in machine intelligence for rational drug discovery
Highlights•Six commonly used machine learning methods in QSAR models are
summarized.•Newly developed combinatorial QSAR and hybrid QSAR methods are …
summarized.•Newly developed combinatorial QSAR and hybrid QSAR methods are …
[PDF][PDF] Encyclopedia of bioinformatics and computational biology
Quantitative structure-activity relationship (QSAR) methods are important for prediction of
biological effect of chemical compounds based on mathematical and statistical relations …
biological effect of chemical compounds based on mathematical and statistical relations …
A general linear free energy relationship for predicting partition coefficients of neutral organic compounds
D Chen, Q Wang, Y Li, Y Li, H Zhou, Y Fan - Chemosphere, 2020 - Elsevier
Predicting the effects of organic compounds on environments and biological systems is an
important objective for environmental chemistry and human health. The logarithm (to base …
important objective for environmental chemistry and human health. The logarithm (to base …
LightBBB: computational prediction model of blood–brain-barrier penetration based on LightGBM
Motivation Identification of blood–brain barrier (BBB) permeability of a compound is a major
challenge in neurotherapeutic drug discovery. Conventional approaches for BBB …
challenge in neurotherapeutic drug discovery. Conventional approaches for BBB …
[HTML][HTML] A curated diverse molecular database of blood-brain barrier permeability with chemical descriptors
The highly-selective blood-brain barrier (BBB) prevents neurotoxic substances in blood from
crossing into the extracellular fluid of the central nervous system (CNS). As such, the BBB …
crossing into the extracellular fluid of the central nervous system (CNS). As such, the BBB …
[HTML][HTML] A method to predict blood-brain barrier permeability of drug-like compounds using molecular dynamics simulations
TS Carpenter, DA Kirshner, EY Lau, SE Wong… - Biophysical journal, 2014 - cell.com
The blood-brain barrier (BBB) is formed by specialized tight junctions between endothelial
cells that line brain capillaries to create a highly selective barrier between the brain and the …
cells that line brain capillaries to create a highly selective barrier between the brain and the …
[HTML][HTML] Large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery
Abstract Structure–activity relationship modelling is frequently used in the early stage of drug
discovery to assess the activity of a compound on one or several targets, and can also be …
discovery to assess the activity of a compound on one or several targets, and can also be …
In silico prediction of blood–brain barrier permeability of compounds by machine learning and resampling methods
The blood–brain barrier (BBB) as a part of absorption protects the central nervous system by
separating the brain tissue from the bloodstream. In recent years, BBB permeability has …
separating the brain tissue from the bloodstream. In recent years, BBB permeability has …
A Bayesian Approach to in Silico Blood-Brain Barrier Penetration Modeling
IF Martins, AL Teixeira, L Pinheiro… - Journal of chemical …, 2012 - ACS Publications
The human blood-brain barrier (BBB) is a membrane that protects the central nervous
system (CNS) by restricting the passage of solutes. The development of any new drug must …
system (CNS) by restricting the passage of solutes. The development of any new drug must …