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
Tuberculosis is a contagious bacterial infection primarily caused by Mycobacterium tuberculosis. It affects the lungs but can also affect other parts of the body. Tuberculosis remains a significant global health concern, necessitating ongoing research and clinical trials to develop effective treatments and vaccines, such as the polyantigenic, liposomized vaccine RUTI®
How does the design of the RUTI® vaccine, characterized by its polyantigenic and liposomized features, impact its effectiveness in combating tuberculosis?
AGENT-BASED MODEL: Dynamic simulations
Virtual patient population Immune System and Tuberculosis disease trajectory – Virtual tuberculosis patient population simulation of tuberculosis disease progression, mono- and combination therapy.
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.