Concepts of artificial intelligence for computer-assisted drug discovery
X Yang, Y Wang, R Byrne, G Schneider… - Chemical …, 2019 - ACS Publications
Artificial intelligence (AI), and, in particular, deep learning as a subcategory of AI, provides
opportunities for the discovery and development of innovative drugs. Various machine …
opportunities for the discovery and development of innovative drugs. Various machine …
ADMET modeling approaches in drug discovery
LLG Ferreira, AD Andricopulo - Drug discovery today, 2019 - Elsevier
Highlights•ADMET modeling plays a pivotal part in drug discovery.•Chemoinformatics has
evolved into robust machine learning approaches.•Comprehensive web-based platforms for …
evolved into robust machine learning approaches.•Comprehensive web-based platforms for …
Meta-4mCpred: a sequence-based meta-predictor for accurate DNA 4mC site prediction using effective feature representation
DNA N4-methylcytosine (4mC) is an important genetic modification and plays crucial roles in
differentiation between self and non-self DNA and in controlling DNA replication, cell cycle …
differentiation between self and non-self DNA and in controlling DNA replication, cell cycle …
iBCE-EL: a new ensemble learning framework for improved linear B-cell epitope prediction
Identification of B-cell epitopes (BCEs) is a fundamental step for epitope-based vaccine
development, antibody production, and disease prevention and diagnosis. Due to the …
development, antibody production, and disease prevention and diagnosis. Due to the …
Artificial intelligence in drug discovery: a comprehensive review of data-driven and machine learning approaches
As expenditure on drug development increases exponentially, the overall drug discovery
process requires a sustainable revolution. Since artificial intelligence (AI) is leading the …
process requires a sustainable revolution. Since artificial intelligence (AI) is leading the …
GLORYx: prediction of the metabolites resulting from phase 1 and phase 2 biotransformations of xenobiotics
C de Bruyn Kops, M Šícho, A Mazzolari… - Chemical research in …, 2020 - ACS Publications
Predicting the structures of metabolites formed in humans can provide advantageous
insights for the development of drugs and other compounds. Here we present GLORYx …
insights for the development of drugs and other compounds. Here we present GLORYx …
Computational methods and tools to predict cytochrome P450 metabolism for drug discovery
JD Tyzack, J Kirchmair - Chemical biology & drug design, 2019 - Wiley Online Library
In this review, we present important, recent developments in the computational prediction of
cytochrome P450 (CYP) metabolism in the context of drug discovery. We discuss in silico …
cytochrome P450 (CYP) metabolism in the context of drug discovery. We discuss in silico …
Artificial intelligence in drug metabolism and excretion prediction: recent advances, challenges, and future perspectives
Drug metabolism and excretion play crucial roles in determining the efficacy and safety of
drug candidates, and predicting these processes is an essential part of drug discovery and …
drug candidates, and predicting these processes is an essential part of drug discovery and …
[HTML][HTML] Machine learning for small molecule drug discovery in academia and industry
Academic and pharmaceutical industry research are both key for progresses in the field of
molecular machine learning. Despite common open research questions and long-term …
molecular machine learning. Despite common open research questions and long-term …
4mCpred-EL: An Ensemble Learning Framework for Identification of DNA N4-Methylcytosine Sites in the Mouse Genome
DNA N 4-methylcytosine (4mC) is one of the key epigenetic alterations, playing essential
roles in DNA replication, differentiation, cell cycle, and gene expression. To better …
roles in DNA replication, differentiation, cell cycle, and gene expression. To better …