Small molecule suite

Manufactured by Schrödinger

The Small Molecule Suite is a comprehensive software package developed by Schrödinger for the accurate prediction and analysis of small molecule properties. The suite integrates various computational tools and algorithms to enable efficient screening, design, and optimization of small molecules. It provides a platform for researchers to explore chemical space, evaluate physicochemical properties, and gain insights into the behavior of small molecules.

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Small-Molecule Drug Discovery Suite (40 citations) Small Molecule Discovery Suite (5 citations) Small-Molecule Drug Discovery Suite 2018-4 (3 citations) Small-Molecule Drug Discovery Suite 2017-4 (2 citations)

2 protocols using small molecule suite

Homology Modeling and Molecular Docking of SARS-CoV-2-S

Cited 2 times

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Homology modelling was performed with SWISS-MODEL for the protein sequence of SARS-CoV-2-S using the crystal structure of SARS-CoV-S and ACE2 complex (PDB ID:
6ACD) as a template. The modelled protein was validated for quality using a Ramachandran plot and prepared for molecular docking studies using the Protein Preparation Wizard feature of the Schrodinger Small Molecule Suite
^{31 (link)}. This analysis could also have been performed using open source software such as AutoDock
^{32 (link)} or SwissDock
^{33 (link)}.

BR B., Damle H., Ganju S, & Damle L. (2020). In silico screening of known small molecules to bind ACE2 specific RBD on Spike glycoprotein of SARS-CoV-2 for repurposing against COVID-19. F1000Research, 9, 663.

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SARS-CoV-2 Spike Protein Homology Modeling

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The homology modelling was performed for the protein sequence SARS-CoV-2 S having crystal structure of SARS-CoV spike glycoprotein and ACE2 complex (PDB ID: 6ACD) as template using Swissmodeller.
The modelled protein was validated for quality and prepared for molecular docking studies using protein preparation wizard available in Schrodinger small molecule suite.

Bharath B.R., Damle H., Ganju S., & LathaDamle. (2020). In silico screening of known small molecules to bind ACE2 specific RBD on Spike Glycoprotein of SARS-CoV-2 for repurposing against COVID-19.

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