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Analysis of the Ligand Efficiency of 4-Thiazolidinone Derivatives with Antitumor Activity
Ligand efficiency analysis has been shown to be useful in the selection and optimization of new...
Potential of marine natural products against drug-resistant fungal, viral, and parasitic infections
Antibiotics have revolutionised medicine in many aspects, and their discovery is considered a...
Inhibition of Human Drug Transporter Activities by the Pyrethroid Pesticides Allethrin and Tetramethrin
Pyrethroids are widely-used chemical insecticides, to which humans are commonly exposed, and known...
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...