Machine-learning methods for ligand–protein molecular docking
K Crampon, A Giorkallos, M Deldossi, S Baud… - Drug discovery today, 2022 - Elsevier
Artificial intelligence (AI) is often presented as a new Industrial Revolution. Many domains
use AI, including molecular simulation for drug discovery. In this review, we provide an …
use AI, including molecular simulation for drug discovery. In this review, we provide an …
Deep learning in virtual screening: recent applications and developments
TB Kimber, Y Chen, A Volkamer - International journal of molecular …, 2021 - mdpi.com
Drug discovery is a cost and time-intensive process that is often assisted by computational
methods, such as virtual screening, to speed up and guide the design of new compounds …
methods, such as virtual screening, to speed up and guide the design of new compounds …
fastDRH: a webserver to predict and analyze protein–ligand complexes based on molecular docking and MM/PB (GB) SA computation
Z Wang, H Pan, H Sun, Y Kang, H Liu… - Briefings in …, 2022 - academic.oup.com
Predicting the native or near-native binding pose of a small molecule within a protein
binding pocket is an extremely important task in structure-based drug design, especially in …
binding pocket is an extremely important task in structure-based drug design, especially in …
Relevance of molecular docking studies in drug designing
R Jakhar, M Dangi, A Khichi… - Current …, 2020 - ingentaconnect.com
Molecular Docking is used to positioning the computer-generated 3D structure of small
ligands into a receptor structure in a variety of orientations, conformations and positions …
ligands into a receptor structure in a variety of orientations, conformations and positions …
Molecular modeling insights into the structure and behavior of integrins: A review
I Tvaroška, S Kozmon, J Kóňa - Cells, 2023 - mdpi.com
Integrins are heterodimeric glycoproteins crucial to the physiology and pathology of many
biological functions. As adhesion molecules, they mediate immune cell trafficking, migration …
biological functions. As adhesion molecules, they mediate immune cell trafficking, migration …
Critical assessment of AI in drug discovery
WP Walters, R Barzilay - Expert opinion on drug discovery, 2021 - Taylor & Francis
ABSTRACT Introduction: Artificial Intelligence (AI) has become a component of our everyday
lives, with applications ranging from recommendations on what to buy to the analysis of …
lives, with applications ranging from recommendations on what to buy to the analysis of …
Featurization strategies for protein–ligand interactions and their applications in scoring function development
The predictive performance of classical scoring functions (SFs) seems to have reached a
plateau. Currently, SFs relying on sophisticated machine learning techniques have shown …
plateau. Currently, SFs relying on sophisticated machine learning techniques have shown …
Application of the SwissDrugDesign online resources in virtual screening
A Daina, V Zoete - International journal of molecular sciences, 2019 - mdpi.com
SwissDrugDesign is an important initiative led by the Molecular Modeling Group of the SIB
Swiss Institute of Bioinformatics. This project provides a collection of freely available online …
Swiss Institute of Bioinformatics. This project provides a collection of freely available online …
A comprehensive review on recent approaches for cancer drug discovery associated with artificial intelligence
S Pandiyan, L Wang - Computers in Biology and Medicine, 2022 - Elsevier
Through the revolutionization of artificial intelligence (AI) technologies in clinical research,
significant improvement is observed in diagnosis of cancer. Utilization of these AI …
significant improvement is observed in diagnosis of cancer. Utilization of these AI …
ToDD: Topological compound fingerprinting in computer-aided drug discovery
In computer-aided drug discovery (CADD), virtual screening (VS) is used for comparing a
library of compounds against known active ligands to identify the drug candidates that are …
library of compounds against known active ligands to identify the drug candidates that are …