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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...
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...
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...
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...
nAPOLI: a graph-based strategy to detect and visualize conserved protein-ligand interactions in large-scale
Essential roles in biological systems depend on protein-ligand recognition, which is mostly driven...
Biological activities of extracts from Aspidosperma subincanum Mart. and in silico prediction for inhibition of acetylcholinesterase
Species of Aspidosperma are traditionally used to treat malaria, leishmaniasis, microbial, and...
ISiCLE: A Quantum Chemistry Pipeline for Establishing in Silico Collision Cross Section Libraries
High-throughput, comprehensive, and confident identifications of metabolites and other chemicals in...
QSARs to predict adsorption affinity of organic micropollutants for activated carbon and b-cyclodextrin polymer adsorbents
The removal of organic micropollutants (MPs) from water by means of adsorption is determined by the...