Orbital is a deep neural network-based docking platform. Simply provide the ligand in simplified molecular-input line-entry system (SMILES) format and the target protein, and docking becomes as easy as “one click” as demonstrated in the video below. The typical ligand preparation and target grid definition, hydration, and other parameter-setting steps are no longer needed, because the traditional force field-based energy equations method was abandoned in our approach. Instead, a dynamic deep neural network framework performs the docking task with unprecedented accuracy and speed. The average running time for a drug docking case using “dock all” mode scanning for all potential binding pockets of a target protein is under 1 minute on a standard laptop. (All videos are shown in real time.)
Case Studies
E3 ubiquitin ligase-targeting drug: Revlimid® (lenalidomide)
Migraine target: Calcitonin gene-related peptide (CGRP)
A G protein-coupled receptor (GPCR): Sphingosine-1-phosphate receptor 1 (S1P1)
Docking a ligand from a SMILES input
Conformational errors of deposited high-resolution crystal structures of a chemical compound identified by Accutar Biotech’s Orbital docking platform
Ensemble docking of palbociclib using all similar structures, starting from a ligand-free (apo) cyclin-dependent kinase structure
Interested in getting a trial version or a demo of Orbital in your firm? Please send your enquiry to bd@accutarbio.com
Data Evaluation
Orbital docking to predict protein-ligand complex (holo) structure from ligand-free (apo) structure
Orbital docking evaluation