A platform for virtual screening and computer-aided drug designing.
agricultural science medicinal chemistry molecular modelling pharmacology plant biology
Database of commercially-available compounds for virtual screening and chemoinformatics
100 million compounds for virtual screening
Directory of computational drug design tools, containing many links to databases, chemical structure representation, molecular modeling, homology modeling, binding site prediction, docking, screening, ...
An Unbiased Data Set for Machine Learning and Virtual Screening. 15 target sets, 9780 actives,and 407839 inactives from high-confidence PubChem Bioassay data. LIT-PCBA: A dataset for virtual screeni ...
The mission of the platform is to enable access for academic projects towards experiments in high-throughput without loss of IP and on a cost basis, which does not restrict access towards HTS usage. T ...
Toward Enhancing the Precision of Top Hits in Ligand-Based Virtual Screening of Drug Leads from Large Compound Databases.
Web-based platform of nucleotide sequence alignments of plants.
Plant metabolic, regulatory and signaling pathways
The Virtual Herbarium ALTB (Russian interface ) is the largest digital collection of plants from the transboundary territory of the Altai Mountain Country
ZINClick is a virtual combinatorial database of over 16 million of 1,4-disubstituted-1,2,3-triazoles (Molecular Weight < 1000), each can be easily synthesized and it is at the same time new and patent ...
The purpose of this web portal is to facilitate the discoverability of public data on plant biology managed by different laboratories across the world. The web portal indexes and makes findable any k ...
Automatic Set Up of Molecular Mechanics/Coarse-Grained Simulations for Human G Protein-Coupled Receptor/Ligand Complexes. Automatic set up of Molecular Mechanics/Coarse-Grained (MM/CG) simulations fo ...
The information in the database is presented at two levels: the initial view or landing pages for each target family provide expert-curated overviews of the key properties and selective ligands and to ...
A Crowd-Sourced, Natural Product Screening Library for Exploring Biological Space.
MPDB 2.0 contains more than 500 indigenous medicinal plants of Bangladesh. It encompasses the plants scientific name, family name, local names, utilized parts, active compounds and the PubMed IDs of r ...
A database protal for drug target predictions based knowledge graph embeddings.
Computer networks ontology
Natural product-based drug combination and its disease-specific molecular regulation.
PSnpBind is a large database of protein–ligand complexes covering a wide range of binding pocket mutations and small molecules’ landscape. This database can be used as a source of data for different t ...
Drug-related information: medical indications, adverse drug effects, drug metabolism and Gene Ontology terms of the target proteins.