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
Alzheimer’s disease is a major neurodegenerative condition with limited effective treatments. The goal is to find new chemical entities (NCEs) that are CNS-penetrant, modulate neuroinflammation, and enhance synaptic plasticity.
Can we identify CNS-penetrant compounds that effectively target Alzheimer’s disease mechanisms?
A library of 50,000 compounds was screened. ADME profiling ensured CNS penetration, followed by toxicity screening for safety. molecular docking assessed compound-target interactions, and molecular dynamics (MD) simulations predicted their stability and behavior.
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.
Connect with our in silico team of experts to discuss AI solutions and advanced modeling and simulation for the Pharma and Life Science industries and hyper accelerate your success
Our Locations
Copyrights 2024 Ikiminds Pvt Ltd. All Rights Reserved