Virtual screening is extremely valuable for finding novel hits, especially with the remarkable unprecedented growth of chemical databases in the last few decades. Furthermore, virtual screening is considered a fundamental step, before purchasing chemical libraries or deciding to synthesize in house compounds, to estimate the affinity of hypothesized molecular structures against one or more biological targets. MajSCREEN platform integrates our thoroughly curated database with an array of computational tools that run virtual screening using several computational techniques. MajSCREEN offers screening services including but not limited to:
- Structure Based Virtual Screening: MajSCREEN exploits available 3D crystal structures for your target of interest, and can also integrate our homology modelling service in cases where no proper crystal structure is available, to run structure based virtual screening thus allowing the retrieval of novel hits through molecular docking.
- Ligand Based Virtual Screening: MajSCREEN proficiently extracts essential information from known active ligands using machine learning algorithms. This information is translated into smart activity predictive models in the form of QSAR, pharmacophore, shape and molecular interaction fields models. Ligand based virtual screening can then be carried out using one or more of the built predictive models to obtain highest possible accuracy while preserving computational cost effectiveness.
- Integrated Virtual Screening: MajSCREEN integrates both SBVS and LBVS algorithms to take advantage of the merits in both approaches in the form of hierarchical processing or single stage integration. Furthermore, MajSCREEN consolidates biological and chemical data available to construct a full interaction criteria profile, thus allowing identification of cutting edge hits for a specific biological target. Common applications include structure based pharmacophore, similarity integrated molecular docking, pseudoreceptors and hierarchical multistage virtual screening.
- Off-target screening: Compounds dwelling in multitarget spaces often pose clinical safety failure threats in drug development stages. Hence, estimating ligand promiscuity has become a common practice before majorly investing in promising chemical entities. MajSCREEN employs inverse virtual screening algorithms to interrogate the myriad of known biological targets and accordingly provides an off-target affinity estimate profile. Additionally, toxicity predictions from our MajPRED Platform could be included to furnish a full clinical safety prediction profile.
- Drug Repurposing: Approved drugs represent a low-risk pool of hits for fishing, especially when conquering pristine chemogenomic spaces. MajScreen can explore other promising target possibilities for your compound of interest using inverse virtual screening and pocket similarity algorithms.
- In-silico Fragment Screening: Fragment Based Drug Design has become increasingly important in recent years, especially for overcoming patenting issues. Since the fragment chemical space can be overwhelmingly vast, MajSCREEN extracts a tailored fragment space for your biological target which then is utilized to complete the de novo designing process of the brand new hits.