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 …
New era of artificial intelligence and machine learning-based detection, diagnosis, and therapeutics in Parkinson's disease
Parkinson's disease (PD) is characterized by the loss of neuronal cells, which leads to
synaptic dysfunction and cognitive defects. Despite the advancements in treatment …
synaptic dysfunction and cognitive defects. Despite the advancements in treatment …
The Omicron (B. 1.1. 529) variant of SARS-CoV-2 binds to the hACE2 receptor more strongly and escapes the antibody response: Insights from structural and …
Abstract As SARS-CoV-2 (severe acute respiratory syndrome coronavirus 2) continues to
inflict chaos globally, a new variant officially known as B. 1.1. 529 was reported in South …
inflict chaos globally, a new variant officially known as B. 1.1. 529 was reported in South …
Deep learning tools for advancing drug discovery and development
A few decades ago, drug discovery and development were limited to a bunch of medicinal
chemists working in a lab with enormous amount of testing, validations, and synthetic …
chemists working in a lab with enormous amount of testing, validations, and synthetic …
Virtual screening-driven drug discovery of SARS-CoV2 enzyme inhibitors targeting viral attachment, replication, post-translational modification and host immunity …
MTJ Quimque, KIR Notarte… - Journal of …, 2021 - Taylor & Francis
The novel coronavirus SARS-CoV2, the causative agent of the pandemic disease COVID-
19, emerged in December 2019 forcing lockdown of communities in many countries. The …
19, emerged in December 2019 forcing lockdown of communities in many countries. The …
Phylogenetic analysis and structural perspectives of RNA-dependent RNA-polymerase inhibition from SARs-CoV-2 with natural products
Most recently, an outbreak of severe pneumonia caused by the infection of SARS-CoV-2, a
novel coronavirus first identified in Wuhan, China, imposes serious threats to public health …
novel coronavirus first identified in Wuhan, China, imposes serious threats to public health …
Combined drug repurposing and virtual screening strategies with molecular dynamics simulation identified potent inhibitors for SARS-CoV-2 main protease (3CLpro)
The current coronavirus (SARS-COV-2) pandemic and phenomenal spread to every nook
and cranny of the world has raised major apprehensions about the modern public health …
and cranny of the world has raised major apprehensions about the modern public health …
Computer-aided drug design towards new psychotropic and neurological drugs
Central nervous system (CNS) disorders are a therapeutic area in drug discovery where
demand for new treatments greatly exceeds approved treatment options. This is complicated …
demand for new treatments greatly exceeds approved treatment options. This is complicated …
Structure-based design of promising natural products to inhibit thymidylate kinase from Monkeypox virus and validation using free energy calculations
Monkeypox (MPXV) is a globally growing public health concern with 80,328 active cases
and 53 deaths have been reported. No specific vaccine or drug is available for the treatment …
and 53 deaths have been reported. No specific vaccine or drug is available for the treatment …
Blocking key mutated hotspot residues in the RBD of the omicron variant (B. 1.1. 529) with medicinal compounds to disrupt the RBD-hACE2 complex using molecular …
A new variant of SARS-CoV-2 known as the omicron variant (B. 1.1. 529) reported in South
Africa with 30 mutations in the whole spike protein, among which 15 mutations are in the …
Africa with 30 mutations in the whole spike protein, among which 15 mutations are in the …