August 2021 newsletter
Posted
by Rachel Cliffe
on
A roundup of this month's computational chemistry news from Cresset.
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Enhance your discovery project performance by integrating Flare™ with external systems using the Python™ API
Posted by Tim Cheeseright onThe Flare Python API enables computational chemists to automate common tasks in the GUI and access Flare science from the ...
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Review of Scientific Computing World ‘Streamlining drug discovery’ article
Posted by Rachel Cliffe onDrug discovery is an increasingly complex process with significant time and costs needed to develop a new drug from hypothesis ...
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Flare™ FEP: Competitively combining speed and accuracy with ease of use
Posted by Jenny Brookes onFree Energy Perturbation (FEP) calculations arm the drug hunter with highly accurate binding affinity predictions for ligands. This accuracy can ...
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OncoArendi licenses Cresset molecule design software to advance the development of new therapeutics
Posted by Rachel Cliffe onCambridge, UK – 21 July 2021 – Cresset, innovative provider of outstanding software for molecule discovery and design, is pleased ...
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Ligand-based technologies integrated into Flare™ V5 to offer a comprehensive molecule design solution
Posted by Rachel Cliffe onCambridge, UK – 14 July 2021 – Cresset, innovative provider of outstanding software for molecule discovery and design, announces the ...
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Cresset: Your partner for virtual screening whether outsourced and/or in-house
Posted by Rachel Cliffe onHigh-throughput virtual screening is a powerful computational technique for exploring new chemical space, discovering diverse chemotypes and generating new IP ...
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Flare V5 released: Innovative science and synergy between ligand and structure-based methods
Posted by Giovanna Tedesco onI am delighted to announce that Flare™ V5 is now available. This release of Cresset’s comprehensive platform for drug design features ...
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Presentations from the Cresset User Group Meeting 2021
Posted by Rachel Cliffe onThe Cresset User Group Meeting was held virtually again this year. Thank you to everyone who attended.
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Sneak Peek at Flare™ V5: Your agile integrated platform for drug discovery
Posted by Giovanna Tedesco onFlare V5 builds on Cresset’s established structure-based design platform by integrating ligand-based methods to deliver a single molecule design solution. ...
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Flare V5先睹为快：您的敏捷药物发现集成平台
Posted by Giovanna Tedesco onFlare V5建立在Cresset基于结构的设计平台上，通过整合基于配体的方法来提供分子设计解决方案。它不仅包含了新的和改进的科学，而且还嵌入了之前属于Forge的各种功能，例如定性和定量SAR模型、药效团构建以及通过Flare Python API提供的QSAR功能。自由能微扰（FEP）计算的速度和自动化有了显著地改进，分子动力学模拟也有了显著的改进。
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Building a blood-brain barrier penetration model in Flare™
Posted by Giovanna Tedesco onExpanding Forge™ QSAR model building to work with custom descriptors Giovanna Tedesco†, Ryuchiro Hara†