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Identification of Unknown Antiandrogenic Compounds in Surface Waters by Effect-Directed Analysis (EDA) Using a Parallel Fractionation Approach
Among all the nuclear-receptor mediated endocrine disruptive effects, antiandrogenicity is...
LigQ: A Webserver to Select and Prepare Ligands for Virtual 2 Screening
Virtual screening is a powerful methodology to search for new small molecule inhibitors against a...
Machine learning for the prediction of molecular dipole moments obtained by density functional theory
Machine learning (ML) algorithms were explored for the fast estimation of molecular dipole moments...
Human Recombinant VEGFR2D4 Biochemical Characterization to Investigate Novel Anti VEGFR2D4 Antibodies for Allosteric Targeting of VEGFR2
VEGF-A/VEGFR2 complex is the major signaling pathway involved in angiogenesis and the inhibition of...
Data Visualization, Regression, Applicability Domains and Inverse Analysis Based on Generative Topographic Mapping
This paper introduces two generative topographic mapping (GTM) methods that can be used for data...
Outlining migrainous through dihydroergotamine–serotonin receptor interactions using quantum biochemistry
Since the early days of migrainous research, serotonin receptors (5-HTR) have been considered a...
Synthesis of glyceryl glycosides related to A-type prymnesin toxins
A suite of glycosylated glycerol derivatives representing various fragments of the glycosylated...
Quantum chemistry reveals thermodynamic principles of redox biochemistry
Thermodynamics dictates the structure and function of metabolism. Redox reactions drive cellular...
Non-blocking modulation contributes to sodium channel inhibition by a covalently attached photoreactive riluzole analog
Sodium channel inhibitor drugs decrease pathological hyperactivity in various diseases including...
On the Mechanism of Action of Anti-Inflammatory Activity of Hypericin: An In Silico Study Pointing to the Relevance of Janus Kinases Inhibition
St. John’s Wort (Hypericum perforatum L.) flowers are commonly used in ethnomedical preparations...
Synthesis, Docking Simulation, Biological Evaluations and 3D-QSAR Study of 1,4-Dihydropyridines as Calcium Channel Blockers
Resurgence to target L-type voltage-dependent calcium channels has been applied by the synthesis of...
Antiparasitic activity of new gibbilimbol analogues and SAR analysis through efficiency and statistical methods
Chagas' disease and leishmaniasis are parasitic infections enrolled among the neglected tropical...