Computer-Aided Drug Design (CADD)
- ADMET Modeling and Prediction
- De Novo Drug Design
- Ligand Based Virtual Screening
- Quantum Mechanics for Target Selection
- Structure-Based Virtual Screening
- DNA-Encoded Library Technology (DELT)
- Fragment-Based Screening
- High Content Screening (HCS)
High Throughput Screening (HTS)
- Automated HTS Platform
- Biochemical assays in Hit Characterization
Biophysical Assays in Hit Characterization
- BLI for Affinity-based Hit Screening
- CD Spectrometry for Protein Structure Determination
- ITC for Binding Assessment
- MS for Structure Confirmation
- MT for Binding Affinity Measurement
- NMR Spectrometry for Tareget identification and Characterization
- SPR Spectrometrys for Structure Determination
- TSA for Protein's Stability Evaluation
- Cellular assays in Hit Characterization
- Drug Repurposing
- Hit Screening
- HTS Assay Development
- HTS Compounds Libraries
- HTS Data Management
- Virtual Screening (VS)
Drug Discovery Services
- Experienced and qualified scientists functioning as project managers or study director
- Independent quality unit assuring regulatory compliance
- Methods validated per ICH GLP/GMP guidelines
- Rigorous sample tracking and handling procedures to prevent mistakes
- Controlled laboratory environment to prevent a whole new level of success
Fragment-based screening has become the mainstream approach to new drug development. The theoretical basis of fragment-based drug discovery is to select active fragment molecules and extend them to new drug molecules to obtain highly active drug candidates. In the fragment-based screening, small fragments with weak binding effect are identified firstly and combined with multiple sites at the same time, then further optimization of the structure is performed to obtain potential pharmaceutical compounds.
Advantages of Fragment-Based Screening
Fragment-based screening reduces the molecular size of the chemical compounds and the 'fragment space' is smaller than the 'chemical space', which allows for screening relatively small library with greater chemical space.
Fragment libraries usually have low chemical complexity and show higher binding efficiency compared to larger elaborated drug-like ligands.
Higher hit rates
The compound structure is simple and easy to bind to the target protein, which also benefits the structural modification in the lead optimization process.
The designed drugs through fragment-based screening have pharmacological activity and selectivity.
At BOC Sciences, our teams have developed a fragment-based screening platform for your early drug discovery. We can identify fragment hits from our well-designed compound libraries using multiple screening approaches which covers advanced biophysical detection instruments, and the identified hit can be then grown into drug-like molecules through various strategies in the fragment-to-lead process.
Our Services of Fragment-Based Screening
Fragment libraries design
The fragment libraries for screening can be provided by BOC Sciences or our clients. We have developed our fragment libraries under the principle of 'rules of three' and our fragment libraries are composed of lead-like fragment libraries, high solubility fragment libraries, drug-fragment libraries and 3D-fragment-libraries.
Our groups maintain fragment libraries in the following aspects:
1.We carry out regular identity, solubility, and purity determination.
2.Our fragment libraries are equipped with automated smart pooling.
3.We perform positive control at regular intervals.
4.We are capable of conducting diversity analysis.
We perform high-quality fragment screening utilizing a variety of orthogonal screening methods to obtain fragments hits which have the ability to bind to the target and be developed into lead-like compounds in a follow-up structure-guided process.
At BOC Sciences, we support the application of diverse biophysical techniques to measure the weak affinity of fragments. These high sensitive biophysical techniques can offer significant insight into the binding mode of fragments.
In order to improve bio-activity of fragment and other properties including target selectivity, bioavailability, ADME, etc., we provide a series of fragment-to-lead solutions such as fragment growth, fragment hopping, fragment linking and other related services. Our medicinal chemists play important roles in this step and help to obtain the highly active pilot compounds for our customers with their knowledge of structural information.
Our Advantages of Fragment-Based Screening Services
1.Our crystallography team can obtain correct and high-resolution structures to guide the following fragment revolution.
2.BOC Sciences has professional and experienced medicinal and computational experts, offering support in the development of hit molecules into drug candidates.
3. We also provide tailored fragment based drug discovery services for your detection of fragment binding.
Emwas, A. H.; et al. NMR as a "Gold Standard" Method in Drug Design and Discovery. Molecules. 2020, 25: 4597.
※ It should be noted that our service is only used for research.