Advances in the development of shape similarity methods and their application in drug discovery
A Kumar, KYJ Zhang - Frontiers in chemistry, 2018 - frontiersin.org
Molecular similarity is a key concept in drug discovery. It is based on the assumption that
structurally similar molecules frequently have similar properties. Assessment of similarity …
structurally similar molecules frequently have similar properties. Assessment of similarity …
Molecular graph convolutions: moving beyond fingerprints
Molecular “fingerprints” encoding structural information are the workhorse of
cheminformatics and machine learning in drug discovery applications. However, fingerprint …
cheminformatics and machine learning in drug discovery applications. However, fingerprint …
SwissTargetPrediction: a web server for target prediction of bioactive small molecules
Bioactive small molecules, such as drugs or metabolites, bind to proteins or other macro-
molecular targets to modulate their activity, which in turn results in the observed phenotypic …
molecular targets to modulate their activity, which in turn results in the observed phenotypic …
Drugs repurposed for COVID-19 by virtual screening of 6,218 drugs and cell-based assay
WD Jang, S Jeon, S Kim… - Proceedings of the …, 2021 - National Acad Sciences
The COVID-19 pandemic caused by SARS-CoV-2 is an unprecedentedly significant health
threat, prompting the need for rapidly develo** antiviral drugs for the treatment. Drug …
threat, prompting the need for rapidly develo** antiviral drugs for the treatment. Drug …
MolAICal: a soft tool for 3D drug design of protein targets by artificial intelligence and classical algorithm
Deep learning is an important branch of artificial intelligence that has been successfully
applied into medicine and two-dimensional ligand design. The three-dimensional (3D) …
applied into medicine and two-dimensional ligand design. The three-dimensional (3D) …
A review of ligand-based virtual screening web tools and screening algorithms in large molecular databases in the age of big data
Virtual screening has become a widely used technique for hel** in drug discovery
processes. The key to this success is its ability to aid in the identification of novel bioactive …
processes. The key to this success is its ability to aid in the identification of novel bioactive …
SwissSimilarity: a web tool for low to ultra high throughput ligand-based virtual screening
SwissSimilarity is a new web tool for rapid ligand-based virtual screening of small to
unprecedented ultralarge libraries of small molecules. Screenable compounds include …
unprecedented ultralarge libraries of small molecules. Screenable compounds include …
Sha** the interaction landscape of bioactive molecules
Motivation: Most bioactive molecules perform their action by interacting with proteins or other
macromolecules. However, for a significant fraction of them, the primary target remains …
macromolecules. However, for a significant fraction of them, the primary target remains …
Convolutional neural network based on SMILES representation of compounds for detecting chemical motif
Background Previous studies have suggested deep learning to be a highly effective
approach for screening lead compounds for new drugs. Several deep learning models have …
approach for screening lead compounds for new drugs. Several deep learning models have …
Analysis and comparison of 2D fingerprints: insights into database screening performance using eight fingerprint methods
Virtual screening is a widely used strategy in modern drug discovery and 2D fingerprint
similarity is an important tool that has been successfully applied to retrieve active …
similarity is an important tool that has been successfully applied to retrieve active …