[HTML][HTML] CADD, AI and ML in drug discovery: A comprehensive review
D Vemula, P Jayasurya, V Sushmitha, YN Kumar… - European Journal of …, 2023 - Elsevier
Computer-aided drug design (CADD) is an emerging field that has drawn a lot of interest
because of its potential to expedite and lower the cost of the drug development process …
because of its potential to expedite and lower the cost of the drug development process …
[HTML][HTML] A guide to in silico drug design
Y Chang, BA Hawkins, JJ Du, PW Groundwater… - Pharmaceutics, 2023 - mdpi.com
The drug discovery process is a rocky path that is full of challenges, with the result that very
few candidates progress from hit compound to a commercially available product, often due …
few candidates progress from hit compound to a commercially available product, often due …
Perceiver CPI: a nested cross-attention network for compound–protein interaction prediction
Motivation Compound–protein interaction (CPI) plays an essential role in drug discovery
and is performed via expensive molecular docking simulations. Many artificial intelligence …
and is performed via expensive molecular docking simulations. Many artificial intelligence …
[HTML][HTML] A multicentric consortium study demonstrates that dimethylarginine dimethylaminohydrolase 2 is not a dimethylarginine dimethylaminohydrolase
Abstract Dimethylarginine dimethylaminohydrolase 1 (DDAH1) protects against
cardiovascular disease by metabolising the risk factor asymmetric dimethylarginine (ADMA) …
cardiovascular disease by metabolising the risk factor asymmetric dimethylarginine (ADMA) …
Drug repurposing for viral cancers: a paradigm of machine learning, deep learning, and virtual screening‐based approaches
Cancer management is major concern of health organizations and viral cancers account for
approximately 15.4% of all known human cancers. Due to large number of patients, efficient …
approximately 15.4% of all known human cancers. Due to large number of patients, efficient …
How Good Are Current Docking Programs at Nucleic Acid–Ligand Docking? A Comprehensive Evaluation
Nucleic acid (NA)–ligand interactions are of paramount importance in a variety of biological
processes, including cellular reproduction and protein biosynthesis, and therefore, NAs …
processes, including cellular reproduction and protein biosynthesis, and therefore, NAs …
[HTML][HTML] Chemical Profiling and Biological Properties of Essential Oils of Lavandula stoechas L. Collected from Three Moroccan Sites: In Vitro and In Silico …
T Benali, A Lemhadri, K Harboul, H Chtibi, A Khabbach… - Plants, 2023 - mdpi.com
The aim of this study was the determination of the chemical compounds of Lavandula
stoechas essential oil from Aknol (LSEOA), Khenifra (LSEOK), and Beni Mellal (LSEOB) …
stoechas essential oil from Aknol (LSEOA), Khenifra (LSEOK), and Beni Mellal (LSEOB) …
Design and prediction of ADME/Tox properties of novel magnolol derivatives as anticancer agents for NSCLC using 3D-QSAR, molecular docking, MOLCAD and MM …
Introduction: In this work, we used several molecular modeling techniques to design new
molecules for the treatment of non-small cell lung cancer (NSCLC). Methods: For this …
molecules for the treatment of non-small cell lung cancer (NSCLC). Methods: For this …
Integrated molecular modeling and machine learning for drug design
Modern therapeutic development often involves several stages that are interconnected, and
multiple iterations are usually required to bring a new drug to the market. Computational …
multiple iterations are usually required to bring a new drug to the market. Computational …
A novel molecular docking program based on a multi-swarm competitive algorithm
Molecular docking plays a vital role in the pharmaceutical discovery field. As a structure-
based drug design tool, it predicts the lowest energy conformation for ligands (small …
based drug design tool, it predicts the lowest energy conformation for ligands (small …