Resources

Using Spark Reagent Databases to Find the Next Move

Spark reagent databases are a great way to explore the chemistry that is accessible to you today. In this case study they are used to grow a fragment lead and ...

Using Spark to Identify New Cores for PDE5 Inhibitors: Scaffold-Hopping Sildenafil

Case study

This case study details a Spark experiment to replace the heteroaromatic scaffold of Sildenafil. The excellent results demonstrate the superior performance of Cresset’s XED force field in describing aromaticity.

Using Spark to generate library design ideas

Case study

In this example, Spark is used to generate ideas for possible starting point for a library base on S-adenosyl methionine (SAM), a co-factor used as a biological methylation synthon.

Deciphering complex SAR

Case study

Activity Miner was used to investigate the SAR for a series of DPP-IV inhibitors. Electrostatic differences around a key aromatic moiety accounted for the observed activity changes and were rationalized ...

Make Way for Virtual Screening

Publication | Innovations in Pharmaceutical Technology | 2013

R. Scoffin, T. Cheeseright

Porting Virtual Screening Applications

Publication | Scientific Computing World | 2013

S. Krige

Switching Series

Publication | Drug Discovery and Development | 2013

M. Slater

The Advantages of Outsourcing Computational Chemistry, Part 1

Publication | sp2 Interactive | 2013

M. Slater

The Advantages of Outsourcing Computational Chemistry, Part 2

Publication | sp2 Interactive | 2013

M. Slater

The Changing Face of Computational Chemistry

Publication | Scientific Computing World | 2013

M. Slater

The Pharmacology of Chocolate

Publication | NutraCos, pages 57-59 | 2013

R. Lawrence

3D-QSAR: Why be square?

Poster

We present Forge, an integrated approach to producing 3D-QSAR models, utilizing our field point descriptors. These descriptors are used first to align molecules, either using a free alignment or by ...

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Using Spark Reagent Databases to Find the Next Move

Using Spark to Identify New Cores for PDE5 Inhibitors: Scaffold-Hopping Sildenafil

Using Spark to generate library design ideas

Deciphering complex SAR

Make Way for Virtual Screening

Porting Virtual Screening Applications

Switching Series

The Advantages of Outsourcing Computational Chemistry, Part 1

The Advantages of Outsourcing Computational Chemistry, Part 2

The Changing Face of Computational Chemistry

The Pharmacology of Chocolate

3D-QSAR: Why be square?

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