Drug Discovery Pro

03/08/2026

🎓 Workshop Announcement

Structure-Based Drug Design: From Crystal Structures to Virtual Screening

🧪 Duration: 9 Hours | 🗓 Dates: August 15, August 22, August 29, 2026
🕒 Time: To be scheduled in coordination with participants across time zones

📍 Online Workshop
We are pleased to invite you to a comprehensive 9-hour hands-on workshop designed for professionals, researchers, and advanced students in the fields of drug discovery, medicinal chemistry, and structural biology.

🔬 Workshop Topics
🧩 Protein Crystal Structure Analysis
🗺 Receptor Mapping and Annotations
💡 Pharmacophore Modeling
🧬 Structure-Guided Chemical Library Design
– Aligning with both the active site and the pharmacophore model
🧪 Pro Tips for Virtual Screening and Hit Filtration
This advanced session offers a step-by-step pathway from structure analysis to lead discovery, equipping participants with the tools and strategies used in modern structure-based drug design.

📦 Deliverables
*Complete workshop materials (slides, protocol guides, resources)
*Access to recording (lifetime)
*Interactive software demonstration
*Practice datasets and modeling templates
*Certificate of Attendance

🔗 Limited slots available!
Please make sure you participate by registering early.

📩 For registration & inquiries: https://forms.gle/Z7Uuq6gvyhQWw1QB6
[email protected]
WhatsApp +2010 09125888

29/07/2026

🚀 Accelerate Your Drug Discovery Journey This Summer!
PROTAC Scientific | Drug Discovery Pro proudly presents its 2026 Summer Online Workshop Series—a collection of intensive, one-day training programs designed to equip students, early-career scientists, postgraduate researchers, and young drug discovery professionals with practical skills in modern computational drug discovery.
Whether you're just beginning your journey or looking to strengthen your expertise, these workshops provide hands-on knowledge delivered by experts working at the forefront of drug discovery and cheminformatics.
📅 Summer Workshop Schedule
🧬 August 15, 2026
Cheminformatics for Beginners
Build a strong foundation in chemical data, molecular representations, descriptors, fingerprints, and essential cheminformatics tools.
🧪 August 22, 2026
Cheminformatics for Experts
Advance your expertise with molecular similarity analysis, library design, data mining, and AI-ready cheminformatics workflows.
🧩 August 29, 2026
Fragment-Based Drug Design Strategies
Discover how fragment-based approaches accelerate hit identification and lead optimization in modern drug discovery.
🎯 September 5, 2026
Design of Allosteric Inhibitors
Learn cutting-edge strategies for discovering and optimizing allosteric modulators with improved selectivity and reduced resistance.
📊 September 12, 2026
QSAR Modeling to Avoid Overfitting
Master best practices for building reliable predictive QSAR models, validation techniques, Y-randomization, applicability domain analysis, and avoiding common modeling pitfalls.
🌟 Why Attend?
✔ Practical, application-oriented training
✔ Learn from experienced drug discovery scientists
✔ Hands-on concepts used in academia and industry
✔ Ideal for undergraduate, MSc, PhD students, and early-career researchers
✔ Strengthen your research profile and computational drug discovery skills
✔ Certificate of participation
📌 Format: Online (Live)
📌 Duration: One-Day Workshop (4-5 hours) for each topic
📝 Register Now
Registration Form:
https://forms.gle/jwKR9cjJu8HqgVWFA
📩 For Further Inquiries
📧 Email: [email protected]
💬 WhatsApp: +2010 09125888 See less

02/06/2026

🎓 Workshop Announcement

🔬 Recent Approaches to Design Allosteric Inhibitors

Hosted Online | 4-Hour Intensive Session

Allosteric inhibitors are revolutionizing modern drug discovery by targeting non-active (allosteric) sites on proteins—modulating their activity without directly competing with endogenous ligands at the active sites. This novel strategy offers greater selectivity, partial or tunable inhibition, and reduced off-target toxicity.

🌟 Why Allosteric Inhibition Matters
🧬 Overcomes resistance to traditional active-site inhibitors (e.g., kinase mutations)
🎯 Enables fine-tuned regulation of protein function
🔓 Unlocks access to "undruggable" targets, including PPIs and flat active sites
🧪 Enhances selectivity due to divergent allosteric sites across protein families

🧠 What You’ll Learn
This focused online session will provide an in-depth look at allosteric drug discovery, from theory to practical application:
✅ Mechanistic insights into allosteric modulation
✅ Benefits vs. orthosteric inhibitors
✅ Case studies: kinases, GPCRs, SHP2, and more
✅ Structural & computational tools for discovery
✅ AI-powered methods for predicting allosteric sites
✅ Strategies to overcome resistance & increase druggability

🧪 Workshop Topics Covered
🔍 Allosteric Site Finding
📊 Druggability Assessment of the Allosteric Site
🧲 Ligandability Assessment of Allosteric Hits
✅ Quality & Validation of Allosteric Sites

📍 Details
Format: Live Online Workshop
Duration: Single Session – 4 Hours
Date: [13 June 2026]
Time: [3:00 PM Cairo time, GMT+2]

Registration: [https://forms.gle/jsz87qdwk8e2uH6M7]

👩‍🔬 Who Should Attend?
Medicinal Chemists
Structural & Computational Biologists
Pharmacologists
Bioinformatics & Drug Discovery

Don't miss this opportunity to explore one of the most promising approaches in next-generation drug design.

🔗 Register Now — Limited Seats Available!
📧 For inquiries: [[email protected]]

22/05/2026

Shout out to my newest followers! Excited to have you onboard!

Ahmed Mahmoud, Mohamed Aladly, Beïta MouanguébayeSaSarah SameehAlAli Banani

11/05/2026

🚀 Workshop Announcement 🚀

C-SAR: A New Strategy for Accelerating Structure Development

📅 Date: Sat. May 23, 2026
🕒 Time: 3:00 PM – 6:00 PM

Join us for an exciting scientific workshop introducing C-SAR, an innovative strategy designed to accelerate structure development and redefine modern Structure–Activity Relationship (SAR) analysis.

This workshop will provide participants with a unique opportunity to explore cutting-edge methodologies in chemical data curation, matched molecular pair (MMP) preparation, and advanced C-SAR analysis using selective HDAC6 inhibitors as a practical case study.

🔬 Workshop Highlights
-Introduction to the new concept of C-SAR
-Key differences between C-SAR and classical SAR methodologies
-Advanced chemical data curation practices
-Preparation and validation of MMP datasets
-Modern data cleaning and manipulation techniques
-Development of data diversity indexing
-Innovative approaches for C-SAR highlight extraction
-Validation of the C-SAR concept

🎯 Learning Objectives

Participants will:

Understand the definition and principles of C-SAR
Differentiate between C-SAR and traditional SAR approaches
Learn how to prepare and analyze datasets for C-SAR studies
Explore practical solutions to common C-SAR challenges
📚 Learning Outcomes

By the end of the workshop, participants will gain knowledge in:
✔ Modern data curation practices
✔ Advanced data manipulation techniques
✔ Innovative data cleansing strategies
✔ Diversity index development
✔ Cutting-edge C-SAR extraction methods
✔ Validation strategies for C-SAR studies

🗓 Workshop Agenda

3:00 – 3:30 PM | Speed-up networking with participants
3:30 – 3:40 PM | Definition of the new terminology C-SAR
3:40 – 3:50 PM | Difference between C-SAR and classical SARs
3:50 – 4:00 PM | Chemical data curation of selective HDAC6 inhibitors
4:00 – 5:00 PM | Preparation and specifications of MMPs of selective HDAC6
5:00 – 5:30 PM | C-SAR concept validation
5:30 – 6:00 PM | Q&A Session

🌟 Whether you are a researcher, graduate student, medicinal chemist, or data scientist, this workshop will offer insightful perspectives on the future of structure development and SAR innovation.

📢 Don’t miss this opportunity to explore the next generation of SAR methodologies and connect with researchers passionate about computational and medicinal chemistry innovation!

Registration is here: https://forms.gle/dKqgA5frFBur15h2A

12/04/2026

Smarter with PROTAC means trustful results in a short time:

Compounds Library Compound library Compound Library The compound or fragment library designed in PROTAC is an efficient collection of diverse chemical compounds utilized in drug discovery and other areas of chemistry like high-throughput screening to identify active compounds, or “hits,” that ta...

08/04/2026

🧪 A 7-Year Lesson in Keap1–Nrf2 Drug Discovery: When Potency Misleads Medicinal Chemistry

The story of Keap1–Nrf2 signaling pathway inhibitors offers a powerful reminder for medicinal chemists working in modern Design–Make–Test–Analyze (DMTA) cycles.

It begins with a promising discovery.

🔬 2013 — A powerful hit appears https://www.sciencedirect.com/science/article/abs/pii/S0968089613003453?via%3Dihub

A high-throughput screening campaign from the Evotec Lead Discovery Library identified a naphthalene-based hit as an inhibitor of Kelch-like ECH-associated protein 1, disrupting the interaction with Nuclear factor erythroid 2–related factor 2.

The molecule looked excellent on paper:

But the real story had only just begun.

⚙️ 2014 — Structure-guided optimization

Researchers led by Jiang et al. modified the scaffold into a dicarboxylate derivative, achieving nanomolar potency through structure-based design.

• IC₅₀ = 25 nM
• Strong binding
• Clear biochemical activity
https://pubs.acs.org/doi/10.1021/jm5000529
Encouraged by the activity, the group continued exploring the scaffold for diagnostic probes.

The chemistry looked promising.

Yet a deeper issue remained hidden.

🧬 2018–2020 — The optimization struggle
https://pubs.acs.org/doi/10.1021/acs.jmedchem.8b01133
The group of Terry Moor attempted to turn the hit into a drug-like molecule.

The objectives were clear:

• Improve metabolic stability
• Enhance solubility
• Achieve cellular activity

By 2020, these goals were partially achieved.

But there was a price.

The potency dropped to IC₅₀ = 73 nM.
https://pubs.acs.org/doi/abs/10.1021/acs.jmedchem.9b01074
Despite seven years of work across two groups, the naphthalene chemotype proved extremely difficult to develop without sacrificing activity.

🧭 2022 — A different strategy
https://pubs.acs.org/doi/10.1021/acs.jmedchem.2c00830

Instead of further forcing the original scaffold, Bach et al. explored chemical space through virtual screening.

They identified a fluorene-based hit — a completely different chemotype.

Using fragment growing, they optimized the structure to achieve:

• Ki = 0.28 μM
• Strong binding to Keap1

And more importantly:

A developable scaffold.

🚀 2024 — The breakthrough
https://pubs.acs.org/doi/10.1021/acs.jmedchem.4c01221

The fluorene scaffold was fully optimized.

The result:

• 85-fold potency improvement
• High metabolic stability
• Strong cellular activity
• No compromise in potency

After years of struggle, the problem was not optimization.

The problem was the starting chemotype.

💡 The Medicinal Chemistry Lesson

In drug discovery, potency can be seductive.

But potency alone does not define a good hit.

The Keap1–Nrf2 story shows that:

✔ A highly potent hit may still be chemically non-developable
✔ Forcing optimization on the wrong scaffold can waste years
✔ Exploring chemical space can unlock entirely new optimization trajectories

Sometimes the fastest DMTA cycle is not optimizing the hit.

It is replacing it.

🧠 For medicinal chemists:

Before committing to a hit, always ask:

Is this scaffold truly developable?

Because in modern drug discovery, the quality of the starting chemotype often determines the success of the entire program.

07/04/2026

Another round of the program will start May 9, 2026.

🚀 Now Open for Registration!

https://drugdiscoverypro.com/product/drug-discovery-cycle-for-non-pharmacy-based-scholars/

🎓 Training Program Announcement

Drug Discovery Cycle for Non-Pharmacy-Based Scholars

Are you a researcher from a non-pharmacy background who wants to enter the world of modern drug discovery?

This comprehensive training program is designed to guide scholars through the complete drug discovery cycle — from target analysis to lead optimization — using integrated bioinformatics, cheminformatics, and computational drug design tools.

🔬 Program Overview

The Drug Discovery Cycle consists of essential, interconnected stages required for successful hit identification and lead discovery. Limiting the protocol to isolated steps often closes doors to innovation and restricts problem-solving strategies.

This program presents a robust, structured flowchart that maximizes project success and strategic decision-making.

🧬 Module 1: Bioinformatics

Understanding the biological target:

Target protein structure (3D structure)

Active site identification

Activity regulation

Isoforms analysis

Annotation score evaluation

Sequence length assessment

⚗️ Module 2: Cheminformatics

Understanding the chemical ligand:

Chemical structure analysis

Database search strategies

Physicochemical properties calculation

Statistical analysis of PK parameters

Structure similarity search

Chemical library enumeration

Evolutionary chemical library design

Fuzzy scoring approaches

💻 Module 3: Virtual Screening of Designed Libraries

Molecular docking of evolved chemical libraries

Filtration and prioritization of diverse hits

🧪 Module 4: Chemical Accessibility

One of the most critical selection criteria in hit prioritization:

Synthetic feasibility evaluation

Practical accessibility assessment

Strategic compound selection

🔎 Module 5: Structure Validation

The most challenging and costly stage of the cycle:

Data interpretation and outlier judgment

Structural verification strategies

Rapid direction-setting for optimization

🚀 Module 6: Lead Optimization

A crucial stage in transforming hits into drug candidates through iterative design and testing.

Key optimization aspects:

Potency – Enhancing biological activity

Selectivity – Reducing off-target interactions

Pharmacokinetics – Optimizing ADME properties

Safety – Minimizing toxicity

Chemical Stability – Ensuring stability in physiological and storage conditions

Duration – Improving therapeutic persistence

This stage integrates biological assays, computational modeling, and medicinal chemistry principles.

📅 Program Details

Start Date: April 4, 2026

Duration: 10 weeks

Session Format: Online

Session Length: 3–4 hours per session

Total Training Hours: 35–40 hours

Level: Basic Introductory → Advanced Applications

🎯 Prerequisites

Background in Organic Chemistry and Biology (Mandatory)

Computer Science knowledge (Preferred but not mandatory)

💰 Program Fee

10,000 EGP

✨ Discount Policy Available for Group Registration

📝 Program Timeline

Registration https://forms.gle/YtqHDsc1NhrMLTxi9

Contact to confirm participation

Scheduling of sessions

Technical support provided for software installation

🌟 Why Join This Program?

✔ Designed specifically for non-pharmacy scholars
✔ Covers the full drug discovery pipeline
✔ Integrates computational and practical perspectives
✔ Structured and innovation-oriented methodology
✔ Hands-on guided workflow

📩 Secure Your Spot Now!

Seats are limited to maintain high-quality interaction and mentorship.

04/04/2026

🧪 From a weak hit in 1989 to a clinical candidate in 2019.

Thirty years of medicinal chemistry.

The story of Navoximod (GDC-0919) may be one of the most instructive examples of patience in modern drug discovery https://pubs.acs.org/doi/10.1021/acs.jmedchem.9b00662.

It began in 1989, when a high-throughput screening campaign identified a small fragment-like molecule:

4-phenylimidazole

Its activity against the immune checkpoint enzyme Indoleamine 2,3-dioxygenase 1 (IDO1) was modest:

IC₅₀ = 28 µM

For many programs, this would have been the end of the story.

But the research team chose a different path.

They began a three-decade medicinal chemistry journey.

Step by step, the molecule started teaching them.

🔬 Early SAR insights

• Adding a 2′-OH group improved potency 16-fold
• Introducing 3′-F and 5′-Cl boosted activity even further
• But potency came with a price: metabolic instability

Then the team realized something deeper.

The molecule was too flexible.

So they introduced molecular rigidification, transforming the scaffold into an imidazoisoindole system.

This structural constraint dramatically improved binding to the heme iron inside the IDO1 active site.

And then the crucial lessons emerged:

• Stereochemistry-controlled potency
• Hydrophobic interactions near Phe226 were essential
• Cellular activity required careful polarity control
• Metabolism had to be engineered away from CYP3A4 inhibition

Through dozens of iterations, the team balanced:

⚖️ potency
⚖️ cellular activity
⚖️ metabolic stability
⚖️ pharmacokinetics
⚖️ selectivity

Eventually, the optimized compound emerged:

Navoximod

• hIDO1 IC₅₀ = 0.028 µM
• Cellular IC₅₀ = 0.075 µM

A ~1000-fold improvement from the original hit.
https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/cmdc.202100253

But what makes the 2019 report remarkable is not just the chemistry.

It is the humility.

The authors carefully describe:

• failed ideas
• compromises
• unexpected observations
• lessons learned along the way

They do not present the discovery as brilliance.

They present it as persistent learning from molecules.

And perhaps that is the most important lesson of all.

💡 Drug discovery rarely happens in a single insight.

Sometimes it takes 30 years of listening to the chemistry.