Andres Halabi
Andrés Bello University | UNAB

Molecular Physical Chemistry PhD. Student

Chemistry, Physics, DFT, Machine Learning, DFTB, QSAR, QSPR, AMES, TD50. [Divulgation: twitter.com/AdatomsNFTs]

About

Publications

1,000

Reads

Citations

I am a scientist and entrepreneur, passionate about natural sciences and economics motivated by a vision of open science an open-access knowledge as a basis for a functioning democracy. In Chemistry I am focused in theoretical calculations coupled with Machine Learning and AI models for building different QSAR models (currently researching Carcinogens and Antioxidants). In Economics, I am currently developing several NFT projects and researching in blockchain derivatives like NFTs and DeFi.

Skills and Expertise

Computational Chemistry

Density Functional Theory

Physical Organic Chemistry

Cheminformatics and Computational Chemistry

Data Mining and Knowledge Discovery

Publications

Synergizing Machine Learning, Conceptual Density Functional Theory, and Biochemistry: No-Code Explainable Predictive Models for Mutagenicity in Aromatic Amines

Article

Nov 2024

Accurate & simple open-sourced no-code machine learning and CDFT predictive models for the antioxidant activity of phenols

Article

Jul 2024

Unveiling an electronic LogP analogue within the conceptual density functional theory framework

Article

May 2024

Machine learning predictive classification models for the carcinogenic activity of activated metabolites derived from aromatic amines and nitroaromatics

Article

Mar 2022

A 3D-QSAR study based on DFT descriptors and machine learning calculations is presented in this work. Our goal has been to build predictive models for classifying the carcinogenic activity of a set of aromatic amines (AA) and nitroaromatic (NA) compounds. As the main result, we stress that calculations must consider both the activated metabolites (...

Questions

Where to find about the metabolism of aliphatic amines, nitroaliphatics and nitroso compounds into electrophilic intermediates?

Question

Mar 2022

Hello!

I'm having some trouble finding papers or literature regarding the metabolic activation and pathways of:

-Aliphatic amines

-Nitrosocompounds (both Aromatic and Aliphatic)

-Aliphatic nitro compounds

I've found plenty of info regarding aromatic amines and nitroaromatics but I'm lacking those above. Could you please help me? Any reference I could check?

It is related to electrophilic endproduct that could potentially bind to DNA or other biomolecules. Any info on that would also be very beneficial.

Thank you a lot!