Focused On-demand Library for General transcription and DNA repair factor IIH helicase subunit XPD

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

Our top-notch dedicated system is used to design specialised libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize activity and selectivity.

Our library is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

partner

Reaxense

upacc

P18074

UPID:

ERCC2_HUMAN

Alternative names:

Basic transcription factor 2 80 kDa subunit; CXPD; DNA excision repair protein ERCC-2; DNA repair protein complementing XP-D cells; TFIIH basal transcription factor complex 80 kDa subunit; Xeroderma pigmentosum group D-complementing protein

Alternative UPACC:

P18074; Q2TB78; Q2YDY2; Q7KZU6; Q8N721

Background:

The General transcription and DNA repair factor IIH helicase subunit XPD, known by alternative names such as DNA repair protein complementing XP-D cells and Xeroderma pigmentosum group D-complementing protein, plays a pivotal role in DNA repair and transcription. It is a key component of the TFIIH core complex, essential for nucleotide excision repair (NER) and transcription initiation by RNA polymerase II. Its ATP-dependent helicase activity is crucial for DNA opening during NER and transcription initiation, highlighting its multifaceted role in cellular DNA integrity and gene expression.

Therapeutic significance:

Given its critical functions in DNA repair and transcription, XPD is directly implicated in diseases such as Xeroderma pigmentosum complementation group D, Trichothiodystrophy 1, photosensitive, and Cerebro-oculo-facio-skeletal syndrome 2. These conditions underscore the protein's therapeutic significance, as understanding and targeting XPD's mechanisms could lead to innovative treatments for these genetic disorders, emphasizing the importance of research in this area.