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Calculator plugins logp logd pka etc

03 10 2022
2 minutes

Calculate on the cloud

In order to increase the flexibility, access and integrability, Calculators and Predictors have...

13 11 2021
< 1 minute

Cheminfo Stories 2021 Virtual UGM | Chemical consistency: from principles to applications

Chemical structures come in various shapes and sizes, depending on the scientists or even...

03 09 2021
3 minutes

Pushing the limit of logP prediction accuracy: ChemAxon’s results for the SAMPL 6 blind challenge

SAMPL (Statistical Assessment of the Modeling of Proteins and Ligands) challenges are designed to...

13 09 2020
< 1 minute

JChem Application in Medicinal Chemistry: Prediction & Data Sorting

The following User Meeting talk explains how ChemAxon's JChem for Office application is used in the...

13 09 2020
< 1 minute

Trainable models

Recent development of ChemAxon's Calculators and Predictors with trainable models

12 09 2020
3 minutes

How do predicted pKa and solubility values compare to reality?

Reality check on predicted pKa and solubility values. ChemAxon's predictions, especially molecular...

12 09 2020
< 1 minute

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...

12 09 2020
< 1 minute

Prediction and Interpretable Visualization of Retrosynthetic Reactions using Graph Convolutional Networks

Recently, many research groups have been addressing data-driven approaches for (retro)synthetic...

12 09 2020
< 1 minute

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...

12 09 2020
< 1 minute

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...

12 09 2020
< 1 minute

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...

12 09 2020
< 1 minute

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...