PANTHER

Effective virtual screening

Panther generates pharmacophore-type atomistic descriptions of possible ligand binding sites, which can be used as a “template ligand” in virtual ​screening. We use rapid shape comparison tools, e.g., Shaep (Vainio et al. 2009) to predict the similarities of screened molecules with Panther ​models.

Rapid

Evaluate tens of millions of small molecules into selected protein targets in 24 hours by using Panther models with Shaep.

Accurate

Panther & Shaep identify active molecules typically with higher accuracy than any other published docking method.

Can consider the protein’s:

• Structure
  
• Flexibility
• Physico-chemical properties
• Binding site solvation

"If there is a structure available for a potential target protein of a chemical, methods that we have developed are applicable."

Olli T. Pentikäinen

One of the key advantages of PANTHER is that it enables the user to optimize the ligand binding into the selected target by producing binding predictions ​into a wide panel of optimized PANTHER models that represent different proteins, and pharmacological responses.

PANTHER can be applied to a wide variety of problems, for example:

1. Reduce the failures at the clinical phases of drug development.

2. Estimate the environmental toxicity of the given chemical.

3. Re-scoring of docking results (see Kurkinen et al., 2018)

ACCESS

The Panther code (python) is available under GPL license, which means it is freely available (== $0). Panther-0.18.21 is currently unavailable. We work hard ​to get it back online.

It requires an e-mail address and name, which are collected only to get an idea of how many users there are.

COLLABORATION

If you are interested in collaborating with us to identify novel small molecules for your target protein or to understand the risks that your chemical may ​cause with its binding into target proteins that are not intended, you are welcome to ask for our view on the matter. For example, in the drug discovery ​context, our strategy comprises the following stages: At the first stage, we check that appropriate data is available - if yes - in the second stage, we will ​screen both commercially available compound libraries and our molecular database. In the third stage, we can optimize and synthesize the ligands. Our ​modeling service is also available in a commercial context (Aurlide Ltd.). Pricing is available on request. Please do not hesitate to ask! Contact information ​can be found below.

REFERENCE & MORE

REFERENCE

If using Panther, remember proper citation:

& MORE

We have published a practical perspective on the usage of PANTHER in virtual screening. Jointly with this publication, we published a major update of ​Panther-code. Furthermore, useful scripts were published with the paper.

Dowload pdf

Supplementary files (contains an example case for virtual screening by using free/academic software tools)

You may find other papers from us that refer into usage of Panther, so check out our list of publications.

Please, do not hesitate to ask!

CONTACT: Olli Pentikäinen E-mail: olli@medchem.fi

Check out this (old) YouTube video about Panther