Determination of proton affinities and pKa values of small organic molecules
Calculate acidity and basicity of small drug molecules
Calculate acidity and basicity of small drug molecules
Covid19- a global pandemic caused by the SARS-CoV-2 virus. In response to the pandemic, researchers are exploring innovative approaches, such as in silico methods, to enhance the efficacy of COVID-19 vaccines and address the challenges associated with traditional vaccine development.
To determine the potential inclusion of novel vaccine components, including those from BCG and DTP vaccines?
BIOINFORMATICS: Selection Of Components
Test T and B cell reactivity– Test epitope activity to establish antigenicity.
AGENT-BASED MODEL: Dynamic simulations
Agent-based Immune System Simulation- Simulate effect on disease progression in virtual patients.
Designing and searching effective drug molecules for various diseases
Calculate acidity and basicity of small drug molecules
In silico Quantitative Structure-Toxicity Relationship (QSTR) Model for Predicting Toxicity of Aromatic Aldehydes using Extended Topochemical Atom (ETA) Indices.