February 21st 2024 – Cambridge, UK – Cresset, an innovative provider of integrated in silico solutions for drug discovery announces a collaboration with Enamine, the world’s leading provider of chemical building blocks and drug discovery services to develop innovative new solutions for the early drug discovery process. The newly announced collaboration involves the development of groundbreaking technology to enable the screening of ultra-large chemical spaces, as part of the virtual screening process in drug discovery. Virtual screening is a technique used to search libraries of small molecule ..read more

We are delighted and proud to be shortlisted for the Bionow Internationalisation Award! The prestigious Bionow Awards celebrate the achievements of the sector, showcasing the very best in the industry. More information about the awards can be found here. Congratulations and good luck to all other shortlisted nominees ..read more

January 29th 2024, Cambridge, UK - Cresset, a provider of integrated in silico solutions for drug discovery, has released the latest version of its Flare drug discovery platform, which aims to improve ligand and structure-based drug design and the lead optimization process in early drug discovery.   Flare Free Energy Perturbation (FEP) provides a quantitative method to reliably calculate relative binding affinity, enabling accurate ranking of molecules in a congeneric ligand series. The method enables users to test 'in-silico' a large number of molecules, prior to focusing on ‘wet’ lab wo ..read more

In recognition of the 9th International Women and Girls in Science Day on 11th February, we share insights from some of our female colleagues on what inspires them in their work everyday, making a positive impact and enabling our customers to make the molecules that matter. [Embedded media ..read more

Read in English Cresset의 CADD 워크벤치인 Flare V8에서는 리간드-단백질 복합체의 결합 자유 에너지 계산을 위한 신규 Molecular Mechanics/Generalized Born Surface Area (MM/GBSA) 방법, Flare FEP 적용 범위의 대폭 확대, GIST water analysis의 Grand Canonical Nonequilibrium Candidate Monte Carlo (GCNCMC), QM 계산의 HOMO/LUMO 오비탈 계산 및 시각화, library enumeration의 100가지 이상의 신규 반응, 단백질 및 homology 모델링의 새롭고 향상된 기능들을 포함한 신규 및 향상된 과학적 기능 및 방법이 제공됩니다. 이번 릴리즈에서는 Flare FEP 실험의 문제 해결과 분자동역학 trajectories의 분석을 위한 최신 시각화 도구들의 선택폭이 더욱 확대되었습니다. 분자동역학 및 FEP 시뮬레이션을 위한 리간드 커스텀 파라미터 생성 도구와 추가 연구를 위한 리간드 구조 준비 도구도 개발 및 개선되었습니다. 또한, 신규 Flare profiles는 Flare GUI ..read more

Robust and predictive Quantitative Structure Activity Relationships (QSAR) models can be used to both explain observed activity and to inform new molecule design. Using a dataset of 76 compounds with known experimental activity against Mpro of SARS-CoV-2, Cresset Discovery scientists built both predictive machine learning (ML) models and Cresset Field 3D-QSAR methods, to elucidate binding activity. We demonstrate how the models show statistical performance aligned with experimental results, and how the results from the Field 3D-QSAR highlight the regions driving activity. We discuss how these ..read more

Version 8 of Flare, Cresset’s CADD workbench, brings new and enhanced scientific features and methods, including the new Molecular Mechanics/Generalized Born Surface Area (MM/GBSA) method for calculating the binding free energy of ligand-protein complexes, a significant expansion of Flare FEP domain of applicability, Grand Canonical Nonequilibrium Candidate Monte Carlo (GCNCMC) for GIST water analysis, calculation and display of HOMO/LUMO orbitals for QM calculations, more than 100 new reactions for Library Enumeration, new and enhanced features for protein and homology modeling. In this relea ..read more

苯胺类化合物是含有氨基的芳香族化合物，由于其结构多样性和潜在的药理学益处，已被发现可用于许多候选药物。然而，它们的加入并非没有局限性与挑战。 苯胺类化合物因其与生物靶标相互作用并调节生理过程的能力而被用于药物发现。要理解为什么在候选药物中替换苯胺片断能是必要的，需要探索其潜在缺点背后的具体原因。 为什么要替换苯胺 有几个令人信服的原因使得我们考虑替换苗头化合物、先导化合物或候选药物中的苯胺。其中一个主要顾虑是代谢不稳定。苯胺通常易受体内各种代谢酶的影响，这可能导致药物快速排泄，降低其有效性。此外，苯胺与毒性问题和潜在的不良副作用有关。 虽然苯胺可见于几种上市药物的化学结构中，但值得注意的是，苯胺基的存在并不一定意味着毒性或不良反应。苯胺只是这些复杂分子中一部分，这些药物的整体安全性和有效性取决于它们的完整化学结构和它们与身体的相互作用。在某些情况下，可以探索化学修饰来改善这些药物的特性或减少与苯胺片断相关的任何潜在问题。此外，修饰苯胺可以增加受体选择性，从而减少脱靶效应及其相关毒性。 在本文中，我们描述了探索苯胺替代物以及用其他化学基团替代的研究工作流程。展示了Cresset Discovery团队如何运用他们的深厚知识和诸如Cresset生物等排替代工具Spark1 等计算化学技术来优化类小分子的有效性和安全性。 如何替换苯胺? 为了找到最适合用作本研究起点的药物，对ChEMBL ..read more

The pharmaceutical and biotech sectors suffer more breaches than any other industry,​ with​ 53% result​ing​ from malicious activity. To protect against potential cyberattacks, ​organizations must ​implement an effective strategy that allows for proactive detection and ​rapid ​response.  In this GEN article, Rob Scoffin and Iain Ronayne discuss strategies for assuring and future-proofing data security for safe and efficient drug discovery. ​​​ Read the full article, 'Future-proofing Cybersecurity in Drug Discovery' as published in Genetic E ..read more

Anilines, which are aromatic compounds containing an amino group, have found their way into numerous drug candidates due to their structural versatility and potential pharmacological benefits. However, their inclusion is not without its limitations and challenges. Anilines have been utilized in drug discovery for their ability to interact with biological targets and modulate physiological processes. An understanding of why replacing anilines in drug candidates may be necessary requires an exploration of the specific reasons behind their potential drawbacks. Why replace anilines? When consideri ..read more