AIMC Topic: Inhibitory Concentration 50
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New approach in the characterization of bioactive compounds isolated from Calycotome spinosa (L.) Link leaves by the use of negative electrospray ionization LITMS, LC-ESI-MS/MS, as well as NMR analysis.
Bioorganic chemistry
Dec 23, 2019
Two novel compounds were isolated for the first time from Calycotome spinosa (L.) Link, an alkaloid 5-Hydroxy-1H-indole (4) and a cyclitol D-pinitol (5), together with the three well-known flavonoids; Chrysin-7-O-(β-D-glucopyranoside) (1), Chrysin-7-...
A Deep Learning Model for Cell Growth Inhibition IC50 Prediction and Its Application for Gastric Cancer Patients.
International journal of molecular sciences
Dec 12, 2019
Heterogeneity in intratumoral cancers leads to discrepancies in drug responsiveness, due to diverse genomics profiles. Thus, prediction of drug responsiveness is critical in precision medicine. So far, in drug responsiveness prediction, drugs' molecu...
All-Assay-Max2 pQSAR: Activity Predictions as Accurate as Four-Concentration ICs for 8558 Novartis Assays.
Journal of chemical information and modeling
Sep 26, 2019
Profile-quantitative structure-activity relationship (pQSAR) is a massively multitask, two-step machine learning method with unprecedented scope, accuracy, and applicability domain. In step one, a "profile" of conventional single-assay random forest ...
Artificial Intelligence Approach To Investigate the Longevity Drug.
The journal of physical chemistry letters
Aug 14, 2019
Longevity is a very important and interesting topic, and has been demonstrated to be related to longevity. We combined network pharmacology, machine learning, deep learning, and molecular dynamics (MD) simulation to investigate potent lead drugs. Re...
Artificial Intelligence
Algorithms
Databases, Factual
Signal Transduction
Medicine, Chinese Traditional
Klotho Proteins
Glucuronidase
Molecular Docking Simulation
Drug Discovery
Protein Interaction Maps
Protein Binding
Inhibitory Concentration 50
Receptor, IGF Type 1
Binding Sites
Antigens, CD
Thermodynamics
Ligands
Receptor, Insulin
Improving prediction of phenotypic drug response on cancer cell lines using deep convolutional network.
BMC bioinformatics
Jul 29, 2019
BACKGROUND: Understanding the phenotypic drug response on cancer cell lines plays a vital role in anti-cancer drug discovery and re-purposing. The Genomics of Drug Sensitivity in Cancer (GDSC) database provides open data for researchers in phenotypic...
A combined drug discovery strategy based on machine learning and molecular docking.
Chemical biology & drug design
Mar 7, 2019
Data mining methods based on machine learning play an increasingly important role in drug design and discovery. In the current work, eight machine learning methods including decision trees, k-Nearest neighbor, support vector machines, random forests,...
Effect of Wuziyanzong pill on metabolism of dapoxetine in vivo and in vitro.
Journal of pharmaceutical and biomedical analysis
Dec 15, 2018
In vitro incubation of rat liver microsomes with 30 μL of 100 μmol·L dapoxetine and 30 μL of 10, 100, 250, 500, 1000, 2500, or 5000 μg·mL Wuziyanzong pill was performed at 37 °C for 60 min. Dapoxetine concentration was analyzed by high performance li...
Novel indolizine derivatives lowers blood glucose levels in streptozotocin-induced diabetic rats: A histopathological approach.
Pharmacological reports : PR
Nov 28, 2018
BACKGROUND: Diabetes mellitus is a deadly disorder in human which induce chronic complications. The streptozotocin (STZ)-induced diabetes in rat is the most common animal model of human diabetes. The present study investigated the effects of novel in...
Gaussian Process Regression Models for the Prediction of Hydrogen Bond Acceptor Strengths.
Molecular informatics
Nov 25, 2018
We present two approaches for the computation of hydrogen bond acceptor strengths, one by machine-learning and one by a composite quantum-mechanical protocol, both based on the well-established pK scale and dataset. The QM calculations after a necess...
The antifibrotic effect of isolate tagitinin C from tithonia diversifolia (Hemsley) A. Gray on keloid fibroblast cell.
The Pan African medical journal
Aug 8, 2018
INTRODUCTION: Keloids characterized by fibroblast hyperproliferation and depositions of collagen which similar to cancer cells. Tagitinin C is a class of sesquiterpene lactones (SLS) was isolated from the leaves of the moon flower (Hemsley) A. Gray....
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