8 publication(s) trouvée(s)
Article scientifique
A comprehensive landscape of AI applications in broad-spectrum drug interaction prediction: a systematic review
In drug development, managing interactions such as drug-drug, drug-disease, and drug-nutrient is critical for ensuring the safety and efficacy of …
Article scientifique
cidalsDB: an AI-empowered platform for anti-pathogen therapeutics research
Computer-aided drug discovery (CADD) is nurtured by late advances in big data analytics and Artificial Intelligence (AI) towards enhanced drug …
Article scientifique
A multi-view feature representation for predicting drugs combination synergy based on ensemble and multi-task attention models
This paper proposes a novel multi-view ensemble predictor model that is designed to address the challenge of determining synergistic drug …
Article scientifique
Leveraging computational tools to combat malaria: assessment and development of new therapeutics
As the world grapples with the relentless challenges posed by diseases like malaria, the advent of sophisticated computational tools has …
Article scientifique
Paths to cheminformatics: Q&A with Phyo Phyo Kyaw Zin
Article scientifique
Conditional reduction of the loss value versus reinforcement learning for biassing a de-novo drug design generator
Deep learning has demonstrated promising results in de novo drug design. Often, the general pipeline consists of training a generative …
Article scientifique
AMADAR: a python-based package for large scale prediction of Diels–Alder transition state geometries and IRC path analysis
Predicting transition state geometries is one of the most challenging tasks in computational chemistry, which often requires expert-based knowledge and …
Article scientifique
SANCDB: an update on South African natural compounds and their readily available analogs
BACKGROUND: South African Natural Compounds Database (SANCDB; https://sancdb.rubi.ru.ac.za/ ) is the sole and a fully referenced database of natural chemical …