Virtual Screening service is considered to the Drug Discovery Pro a routine work for the evaluation of the chemical compounds in any case of the drug discovery research mission, finding hit; lead optimization; finding the appropriate fragment for lead discovery; establishing the regression model to depend on in the machine learning process of drug discovery. Virtual screening plays a critical role in drug repurposing and helps find a new therapeutic purpose for the previously identified and approved drugs in the chemical space of drugs. Virtual screening service in Drug Discovery Pro is available to be processed for Mega- and Giga-docking of a large cluster of a compound library. Drug Discovery Pro also implements virtual screening using the docking technique and the Molecular Dynamics tools.
Lead optimization usually takes a shorter time than lead identification. It is one of the most customizable services. The clients with this service have to introduce the purpose of the optimization and describe the data of the lead compound profile. Drug Discovery Pro experts suggest feasible pathways and flexible strategies of the chemical structure development. The nature of the project and the purpose of the optimization play a role in the adopted strategy. We evaluate and validate the proposed chemical structure by the computation technologies of the Docking techniques and the Molecular Dynamic tools.
Science writing is one of the most challenging missions before manuscript submission. Sometimes the researcher fails to publish in the prestigious journals of drug discovery because the manuscript language fails to describe precisely the original content of the research work. Drug discovery Pro experts in this service published hundreds of papers in the top-ranked and peer-reviewed drug discovery and medicinal chemistry journals over tens of years. Our experts are academicians and can provide the proper advice to the clients on their manuscript format by suggesting the best shape for each manuscript based on the nature of the project and the target journal. According to the code of ethics stated by Drug Discovery Pro, the expert who assists in the science writing and international publishing will never be the substitute of the corresponding author and the co-authors but will take the job of the reviewer in which they read the manuscript, raise the concern to the weak points to adjust in the science writing, give comments on the title, the shape, the organization, and the logic sequence of the manuscript content. Also, the experts can suggest suitable journals that fit the scope and the level of the introduced research level.
Virtual screening of molecular fragments or small-sized compounds is a step before hit identification in case of implementing a fragment-based lead discovery strategy. Fragment-based lead discovery will be an appropriate strategy if the drug researcher is looking for a very innovative chemical entity of the discovered drug. In addition, it is flexible enough to choose one or more fragments among the different ones which are considered promising hits. The Drug Discovery Pro experts can select the proper fragment that matches the targeted physiochemical properties, pharmacokinetic profile, feasibility of the synthesis, and hit validation. The available software in Drug Discovery Pro can also suggest linking two fragments to 100% fit the proposed model. Various Fragments databases for multiple purposes according to the nature of the project can be used for virtual screening.
Pharmacophore Modeling is a step before hit identification and virtual screening. Drug Discovery Pro experts create the Pharmacophore model according to two approaches upon client request, either Ligand- or Structure-based modeling. Drug discovery Pro experts can share their thoughts to help the client make the right decision about which one of the two approaches is likely better. When the virtual screening of the designed compounds is conducted based on Pharmacophore Modeling, time and efforts done in the wrong directions are minimum. One of the most advanced software for this purpose is available to use by the Drug Discovery Pro experts and open to customizing the settings according to the nature of the project and the client’s goals.
Hit identification is the first step of the drug discovery process, and innovative drug discovery projects have to start with hit identification. Drug Discovery Pro adopts creative approaches for precise hit identification, and the choice of the strategy is available to customize according to the client’s goals and the nature of the project itself. Computational techniques used for this purpose are updated and conducted by academic professionals and drug discovery experts. Hit compound is not just an active compound; the experts choose it carefully to guarantee the feasibility to synthesize and the accessibility to optimize. Drug discovery Pro experts of this mission will assist in getting it done perfectly according to the project needs. Drug Discovery Pro experts execute the Hit identification via either Mega or Giga docking a thousand- or million-sized compound database. A notion to mention is that hit identification is not only for drug discovery but also for drug repurposing, and Drug Discovery Pro experts can share their thoughts on this purpose with the client upon request.
The utilization of machine learning in drug discovery is one of the most advanced technologies to date. The challenge of this drug discovery approach is that it mandates data science like drug discovery science. Drug Discovery Pro experts are data science professionals and machine learning to help in collecting the updated data of the newly registered drugs which target diverse hot targets and build up a reliable database for virtual screening. Drug Discovery Pro experts are very skilled scientists, and their experience with machine learning crosses 20 years and can generate good regression from the training set of compounds for the virtual screening of the testing set of compounds. A notion to mention, the machine learning technology is not liable for every project, but it is available to use when reliable data about the training set and the protein target is available. Drug discovery Pro experts can flexibly build up the missing data upon client request side by side with the release of the regression model before the virtual screening.
Announced online courses through the Drug Discovery Pro platform are by the title, day(s) and date(s), time, name of the instructor or trainer, course outline, course objectives, target group, prerequisite knowledge, and expected outcomes. The academicians address the courses with at least ten years of academic teaching experience. The software used for this service helps both the instructor and participants efficiently achieve their goals. By the end of the course session(s), The participants must pass the instructor’s exam. The participants receive one of two types of certificates upon their request either a certificate of active participation stating that the participant passed the exam or a certificate stating that the participant attended the course in case of failure of the participant to pass the exam. The online courses are full of activities and assignments that the participants have to do. Finally, a report of the overall performance of each participant throughout the course session(s) becomes available to each participant.
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Course Instructor: Dr. Shaymaa E. Kassab
Course time: 29, 30 July 2022
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Course Topics:
1. Introduction to HTS
2. Finding the Hits by the Primary-Assay vs Mega and Giga Docking
3. Hit Quality Assessment
3.1. Ligand-Based Assessment
3.2. Structure-Based Assessment
4. Computational tools of hit validation
4.1 Chemical accessibility
4.2. PAINS and SMARTS pattern
4.3. Drug Likeness, Ligand Efficiency, Lipophilic Ligand Efficiency, Fsp3
4.5. Diversity analysis
4.6. Similarity search
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We have a clear benchmark to assess the budget required to execute the requested service. Some important considerations are involved in our benchmark like whether the service needs to outsource a specific technology from abroad to guarantee the quality of the data results or not, whether there is technical consultation with the research team required, or whether the requested service is just routine work. Besides, when the requested service involves in its package interpreted data reports, the quotation will definitely differ. Machine learning model generation service is the most service that needs consultation with the research team, successive physical meetings with the service requestor, and it takes many efforts from both computation and drug discovery/development research teams until they reach the requestor’s target goal. Thus, Machine learning is one of Drug Discovery Pro’s significant services which requires financial support from the company’s side and from the service requestor’s side to reach out to the most efficient predicting models.
One of the Drug Discovery Pro’s charitable initiatives is to provide financial support for graduate, master’s, and Doctorate students to encourage them to learn about drug discovery and development. The discount right now is available on online courses and it’s 50% for students and 10-50% for group applications. The Goldstar alumni who took courses with Drug Discovery Pro and received on their certificates the Goldstar tag gain a 10-20% discount for the upcoming courses.
Some software is available in Drug Discovery Pro like Drug Discovery Studio, and Molecular Operating Environment, and others are pre-paid outsourced from our partners abroad like the MD simulation work station from Thoth Biosimulatons Incorporate which is based in Alberta, Canada. Many more international partnerships are ahead to outsource unique and rare computational services.
It is possible to be available but in limited times depending on the rush of service requests we frequently receive from the researchers and the availability of the research team’s time to arrange for an online meeting with the requestor to respond to his/her questions. Such services are pre-paid based on the spent time and the fees depend on the expertise of the expert who is going to meet with the requestor.
Most of the time the course instructor is academic based expert in the science of the offered course. Drug Discovery pro is keen to transfer knowledge side by side with the skills from academicians and experts are affiliated to international organizations to help the researchers gain the profound knowledge and identify significant research perspectives.
Yes. In case the service requestor needs to use a model for a specific target among the available models, he/she can notify us in advance.
Yes. Drug Discovery Pro computation team who are specialized in machine learning programming, algorithm, optimization of the model, and computational chemistry can work on any requested compound database for a specific protein target. They set up the data, build the model, validate the model, optimize the model if needed, and eventually generate the model for the target bioactivity prediction.
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