MODOMICS: a database of RNA modification pathways. 2021 update
The MODOMICS database has been, since 2006, a manually curated and centralized
resource, storing and distributing comprehensive information about modified …
resource, storing and distributing comprehensive information about modified …
[HTML][HTML] Graph isomorphism-based algorithm for cross-checking chemical and crystallographic descriptions
Published reports of chemical compounds often contain multiple machine-readable
descriptions which may supplement each other in order to yield coherent and complete …
descriptions which may supplement each other in order to yield coherent and complete …
Computational evaluation of major components from plant essential oils as potent inhibitors of SARS-CoV-2 spike protein
Abstract COVID-19, caused by SARS-CoV-2 has recently emerged as a global pandemic.
Intense efforts are ongoing to find a vaccine or a drug to control the disease across the …
Intense efforts are ongoing to find a vaccine or a drug to control the disease across the …
Development and evaluation of a deep learning model for protein–ligand binding affinity prediction
MM Stepniewska-Dziubinska, P Zielenkiewicz… - …, 2018 - academic.oup.com
Motivation Structure based ligand discovery is one of the most successful approaches for
augmenting the drug discovery process. Currently, there is a notable shift towards machine …
augmenting the drug discovery process. Currently, there is a notable shift towards machine …
Machine learning unifies the modeling of materials and molecules
Determining the stability of molecules and condensed phases is the cornerstone of atomistic
modeling, underpinning our understanding of chemical and materials properties and …
modeling, underpinning our understanding of chemical and materials properties and …
Potential inhibitors of coronavirus 3-chymotrypsin-like protease (3CLpro): an in silico screening of alkaloids and terpenoids from African medicinal plants
The novel coronavirus disease 2019 (COVID-19) caused by SARS-COV-2 has raised
myriad of global concerns. There is currently no FDA approved antiviral strategy to alleviate …
myriad of global concerns. There is currently no FDA approved antiviral strategy to alleviate …
Protein–ligand scoring with convolutional neural networks
Computational approaches to drug discovery can reduce the time and cost associated with
experimental assays and enable the screening of novel chemotypes. Structure-based drug …
experimental assays and enable the screening of novel chemotypes. Structure-based drug …
[HTML][HTML] IMPPAT: A curated database of I ndian M edicinal P lants, P hytochemistry A nd T herapeutics
Phytochemicals of medicinal plants encompass a diverse chemical space for drug
discovery. India is rich with a flora of indigenous medicinal plants that have been used for …
discovery. India is rich with a flora of indigenous medicinal plants that have been used for …
Prediction errors of molecular machine learning models lower than hybrid DFT error
We investigate the impact of choosing regressors and molecular representations for the
construction of fast machine learning (ML) models of 13 electronic ground-state properties of …
construction of fast machine learning (ML) models of 13 electronic ground-state properties of …
Using PyMOL as a platform for computational drug design
PyMOL, a cross‐platform molecular graphics tool, has been widely used for three‐
dimensional (3D) visualization of proteins, nucleic acids, small molecules, electron …
dimensional (3D) visualization of proteins, nucleic acids, small molecules, electron …