Focused On-demand Library for Histone acetyltransferase p300

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved activity, selectivity, and safety.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate Reaxense.

The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.

Our library stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

Q09472

UPID:

EP300_HUMAN

Alternative names:

E1A-associated protein p300; Histone butyryltransferase p300; Histone crotonyltransferase p300; Protein 2-hydroxyisobutyryltransferase p300; Protein lactyltransferas p300; Protein propionyltransferase p300

Alternative UPACC:

Q09472; B1AKC2

Background:

Histone acetyltransferase p300, known for its role in chromatin remodeling and transcriptional regulation, acetylates core histones, enhancing transcriptional activation. It's involved in various cellular processes, including DNA repair, cell growth, and apoptosis, through acetylation of non-histone targets like ALX1 and SIRT2. Its activity is crucial in the stress response, cardiac myocyte enlargement, and circadian rhythm regulation.

Therapeutic significance:

Linked to Rubinstein-Taybi syndrome 2 and Menke-Hennekam syndrome 2, p300's dysfunction underscores its potential as a therapeutic target. Understanding p300's role could open doors to potential therapeutic strategies for these genetic disorders, emphasizing the importance of its study in drug discovery.