Chemaxon newsroom
Standardizer
Filter by content type
Privileged substructures for anti-sickling activity via cheminformatic analysis
Sickle cell disease (SCD), an autosomal recessive genetic disorder, has been recognized by the...
Cascade Ligand- and Structure-Based Virtual Screening to Identify New Trypanocidal Compounds Inhibiting Putrescine Uptake
Chagas disease is a neglected tropical disease endemic to Latin America, though migratory movements...
Bimolecular Nucleophilic Substitution Reactions: Predictive Models for Rate Constants and Molecular Reaction Pairs Analysis
Here, we report the data visualization, analysis and modeling for a large set of 4830 SN2 reactions...
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...
3D matters! 3D-RISM and 3D convolutional neural network for accurate bioaccumulation prediction
In this work, we present a new method for predicting complex physical-chemical properties of...
Chemical Intelligence That Makes Hidden Knowledge Effortlessly Reachable
The knowledge, that is being produced and stored in the forms of reports, patents and scientific...
In Silico HCT116 Human Colon Cancer Cell-Based Models En Route to the Discovery of Lead-Like Anticancer Drugs
To discover new inhibitors against the human colon carcinoma HCT116 cell line, two quantitative...
A Computer-Driven Approach to Discover Natural Product Leads for Methicillin-Resistant Staphylococcus aureus Infection Therapy
The risk of methicillin-resistant Staphylococcus aureus (MRSA) infection is increasing in both the...
DeepTox: Toxicity Prediction using Deep Learning
The Tox21 Data Challenge has been the largest effort of the scientific community to compare...