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Calculation of the Global and Local Conceptual DFT Indices for the Prediction of the Chemical Reactivity Properties of Papuamides A–F Marine Drugs
ABSTRACT: A well-behaved model chemistry previously validated for the study of the chemical...
Prediction and Interpretable Visualization of Retrosynthetic Reactions using Graph Convolutional Networks
Recently, many research groups have been addressing data-driven approaches for (retro)synthetic...
Synthesis, Pharmacology, and Molecular Docking Studies on 6-Desoxo-N-methylmorphinans as Potent Opioid Receptor Agonists
Position 6 of the morphinan skeleton plays a key role in the -opioid receptor (MOR) activity in...
Sorption and Desorption Mechanisms of Cationic and Zwitterionic Per- and Polyfluoroalkyl Substances in Natural Soils: Thermodynamics and Hysteresis
Sorption linearity and reversibility are implicit in models for the fate and transport of per- and...
Codrug Approach for the Potential Treatment of EML4-ALK Positive Lung Cancer
We report on the synergistic effect of PI3K inhibition with ALK inhibition for the possible...
Shrinking the haystack: an overarching search in chemical databases
Drug discovery is a knowledge-intensive process in which having the right information at hand can...
Estimating metabolic equilibrium constants: 2 Progress and future challenges
Group contribution, an important approach for estimating reaction equilibrium constants, is...
Theoretical exploration of 2,20-bipyridines as electro-active compounds in flow batteries
ABSTRACT: Compounds from the 2,20-bipyridine molecular family were investigated for use as...
New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS
Groundwater is a major drinking water resource, but its quality is threatened by a broad variety of...
ChemAxon Product Portfolio
This presentation will have 2 major parts. In the very first part, David will introduce our major...
ChemAxon Portfolio
This presentation will have 2 major parts. In the very first part, David will introduce our major...
Vacuum-assisted evaporative concentration combined with LC-HRMS/MS for ultra-trace-level screening of organic micropollutants in environmental water samples
Vacuum-assisted evaporative concentration (VEC) was successfully applied and validated for the...