Contract Research (CRO)

Needs-based research

Focus on requests from the public and industry Enhance existing technologies with a view to benefit the end-user and improve lives

Collaborative R&D Solutions

Through our contract research, we partner with clients to deliver tailored R&D, feasibility studies, pilot testing, and innovative projects that drive real-world impact.

Contract research (CRO) services

Our contract research (CRO) services are tailored to meet the unique needs of each project, from assay development to preclinical evaluation.

Protein Expression & Purification

The team has vast expertise in cloning, expression, protein purification, protein crystallization, X-ray diffraction data collection, structure solution and refinement. In the past three years, this department has delivered structures for more than 25 unique target proteins, over 100 ligand-bound structures, evaluated and refined more than 4000 structures of 100 different target proteins and carried out manual annotation for about 40 million protein crystal images. Scientists in the team have extensive prior experience in solving novel structures using different phasing methods, as demonstrated by over 20 peer-reviewed publications. The department also supports a client’s integrated drug discovery program run at our center to facilitate rational drug design. The team has beam-line access at the Synchrotron in the USA and Europe to obtain a high-resolution structure with faster turn-around time. The Structural Biology team provides the following functional services: - Gene-to-Structure. - Protein Expression, Purification, Characterization and Assays. - Protein-to-Structure. - Cloning and Expression. - Ligand-bound Structure Determination and Refinement.

Medicinal Chemistry

Experienced in structure-based drug design within multiple therapeutic domains, our medicinal chemistry teams design and synthesize compounds, most appropriate for further optimization.

Biology

Jubilant Biosys offers a diversity of Biology services ranging from target validation, expression and structural characterization.

Compound Library Design

The availability of a good quality compound collection and library design expertise is an essential feature for the drug discovery DMTA cycle. At Jubilant Biosys, our expertise includes catering to different aspects of Compound Library Design (CLD) for developing project-specific libraries for screening in relevant biological assays or through Virtual screening. These libraries feature chemotypes enriched with diversity as well as compounds possessing desired properties and functionalities. Our strategic compilation of compound libraries ensures rapid synthesis and expediting Structure-Activity Relationship (SAR) or DMTA cycles across various discovery phases.

Medicinal Chemistry Services

Leveraging deep expertise in organic chemistry, pharmacology, and advanced computational technologies, our medicinal chemistry services team drives the discovery and optimization of drug-like molecules to treat a wide range of diseases. Jubilant Biosys offers best-in-class drug discovery chemistry services, supported by our highly talented scientists and state-of-the-art infrastructure. Collectively, our medicinal chemists have rich experience in structure-based drug design in various therapeutic areas contributing largely to our integrated drug discovery programs and standalone medicinal chemistry services. The Jubilant Biosys offers the following MedChem services: - Design and synthesis of novel chemical entities for hit finding strategies, hit-to-lead identification and lead optimization. - Biological profiling of the designed compounds (In collaboration with our in-vitro and in-vivo biology & DMPK groups). - IPR evaluation and generation of the scaffolds. - Designing novel chemical entities (in collaboration with in Silico Molecular Modelling Group). - Structure based drug design (in collaboration with structural biology group). The Jubilant Biosys team responsible for implementing medicinal chemistry services comprises knowledgeable and seasoned medicinal chemists who are not only well-trained in one discipline but have experience in bringing all the elements together into one focused drug discovery program. Working together with our Structural Biology and Computational Chemistry groups, the MedChem team is well versed in interpreting biological data to optimize compounds to meet all the requirements of a viable clinical candidate. Our Medicinal Chemistry team: - Has a track record of delivering clinical candidates starting from hits, for example, in-silico screening hits, in a short time. - Comprises of 150-200 research chemists. - Has expertise in every step of the drug discovery process, starting from early-stage target identification, through hit identification, hit to lead identification and then lead optimization, leading to the identification of pre-clinical candidates. The medicinal chemistry team has a performance history of solving the various problems often encountered during the optimization discovery and optimization process, such as potency, selectivity, specificity, off-target activity, physicochemical properties, DMPK related issues, safety-related issues and such. They have accumulated expertise in various therapeutic areas over the years, including, but not limited to, oncology, metabolic disorders, inflammation and CNS. Chemists at our Contract Research, Development and Manufacturing Organization have worked on more than 100 integrated drug discovery programs yielding many pre-clinical candidates, out of which numerous compounds have advanced into the later phase of developments & clinics. The group also has strong organic and synthetic chemistry capabilities and can offer pharmaceutical chemistry services, including advanced modalities such as oligonucleotide synthesis, independently or as part of an integrated program.

Hit Identification

Our hit identification services leverage computational and experimental screening to identify and confirm active compounds against validated targets. Approaches include: CADD-based de novo design, virtual screening, and fragment-based drug discovery (FBDD); Molecular docking and dynamics simulations; Medium-throughput screening and biophysics-based hit validation; Crystallography-supported DMTA (Design–Make–Test–Analyze) cycles for hit refinement. Our integrated platform ensures faster progression from hits to leads with high-quality, reproducible data for preclinical development.

Electrochemistry / Organic Synthesis / PhotoRedox Chemistry

Electrochemistry in Organic Synthesis In recent years electro organic synthesis has emerged as a promising green methodology in organic chemistry and a quick alternative to conventional organic synthesis in academic labs. Several breakthrough research papers using electrochemical reactions which are alternatives to Birch reduction by avoiding the use of Na/Li-metal, reduction of amide to an amine by avoiding the use of pyrophoric LAH or borane in a scalable manner, reduction of the double bond to single bond by avoiding Pd/C, epoxidation without the use of peroxide reagent, and chemoselective reduction of hetero arenes, have attracted chemical industries to adopt this new technology. Other high potential reactions such as decarboxylative sp3-sp2 and sp3-sp3 cross-coupling, O-arylation of alcohols, sulfonylation of aryl halides, and dimerization of amine are successfully carried out using electrochemical reactions. All these reported new methods have drastically reduced the number of steps compared to conventional synthesis, reducing time and waste by improving yield. Jubilant Biosys is committed to this cause and has a dedicated team of scientists exploring novel methods to cater to the needs of our clients, and the recent launch of ElectraSyn 2.0 by IKA has helped us in this endeavour. Our Capabilities PhotoRedox Chemistry After the first report of the PhotoRedox reaction by Prof. David MacMillan in Science 2008, there has been exponential growth in this field. A search in Reaxys with the code word “PhotoRedox Reaction” showed nearly 900 publications in 2021. In the last ten years, PhotoRedox catalysis has moved from academic research labs to industrial curiosity. According to Prof. MacMillan, every pharmaceutical company he visited is now doing PhotoRedox in medicinal chemistry, and thousands of drug-like compounds are being generated this way. Many catalytic conversions like C-C bond forming (sp3-sp2 and sp3-sp3 cross-coupling), cycloaddition, challenging functional group conversion, and unusual rearrangement, which were either not feasible through conventional methods or lengthy routes are achieved using PhotoRedox reaction. Jubilant Biosys is actively working on this technology by using a Penn PhD Photoreactor with a dedicated team of 10 scientists who are well-trained and efficient in successfully screening reaction conditions carried out several C-C bond formation reactions as well as functional group transformations. Jubilant has been supporting many of its collaborators through this new technology to test challenging and novel reaction conversion. We are now focusing on continuous-flow photochemistry by combining our flow reactor with a photo reactor, which will have excellent potential for scalability Our Capabilities Comprise of

Target Validation

Our target discovery and validation group has a proven track record in identifying disease-relevant targets across diverse classes including kinases, GPCRs, enzymes, orphan receptors, and transporters. Capabilities include: Comprehensive biochemical and genetic validation; Disease-linked target selection using cellular and molecular assays; 2–6 month validation cycles, ensuring efficient project advancement. Comprehensive and early target validation is essential in establishing a strong link between target manipulation and its effectiveness in treating the disease, which greatly enhances the likelihood of success in clinical trials. Once a target reaches a satisfactory level of validation and connection to the disease, the project progresses to the hit identification phase.

Fragment-Based Drug Discovery (FBDD)

Fragment-based drug discovery refers to the discovery efforts by employing fragments as the starting points for a target of interest. Diverse fragments are experimentally determined to bind to the target of interest and are either expanded or grown or linked together to form potent larger compounds. Jubilant Biosys employs experiments based on Surface Plasmon Resonance (SPR) to determine fragments that bind to the target of interest. Complexes of the target and the fragments are experimentally generated either by X-Ray crystallography or Nuclear Magnetic Resonance (NMR) experiments or computationally determined by docking the fragments into protein structures or homology models. FBDD – In this technique prior knowledge of 3 dimensional structure of protein target is a must. This is an unbiased approach, involving the construction of potent small molecule hits from low molecular mass fragments. There are two primary advantages as reported in Biochemistry (2012) 51, 4990-5003 by Scott D E et al: First, it is estimated that there are 10 60−200 possible drug-like compounds (MW 300 – 500 Da) but only 10 7 possible molecules composed of up to 11 atoms of C, N, O and F that follow the rule-of-3. Thus, significantly larger portion of chemical space can be sampled with a fragment library (usually ~10 3 fragments) than ~10 5– 10 6 larger molecules typical of a HTS campaign. Second, although fragment hits are weak-binding they must make high-quality interactions with the target to bind with sufficient binding affinity for detection. Because of these optimal interactions, fragments are very “atom-efficient” binders, demonstrated by high ligand efficiency (LE) i.e. –ΔG (Kcal/mole)/HA (non-hydrogen atoms). This technique involves generating a diverse fragment library from commercial sources for a given protein target by applying filters (i.e. natural product-likeness, fraction of SP 3 centers, atom-pair fingerprints-to filter clusters) followed by affinity screening of fragments against target protein, filtering based on affinity numbers, crystallizing protein with fragment or fragments-mixture, locating binding sites/binding modes of fragments in 3 dimensional structures, using these spatial-separation & chemical environment of fragments in designing the linkers to join or expand a fragment. Usually IC 50(half maximal inhibitory concentration) of the fragments against a protein target would be weaker – in the order of Milli-moles. Choosing a suitable biophysical technique for screening and filtering the fragments is necessary. Once a few initial compounds or a set of compounds has been generated from the dataset of fragments used for screening, the next steps would follow in the realm of SBDD (Structure Based Drug Discovery) for further expansion of SAR (Structure-Activity Relationship). At Jubilant Biosys, currently, SPR (Surface Plasmon Resonance) platform is routinely used for fragment screening and the binding mode of the binding fragment is determined by X-Ray Crystallography. Advantages of FBDD: - To target any first-in-class protein targets by small molecule, FBDD has an edge in arriving at unambiguous hit molecule (at reasonable potency) compared to other conventional methods. - For allosteric activation/inhibition of any protein target, the first step is to locate the pocket and the fragment binder at this site. This is feasible through FBDD.