Innovative Idea Generating Centre
VIRTUAL SCREENING IN DRUG DEVELOPMENT
Revolutionizing Drug Discovery: How Virtual Screening Accelerates Identifying Promising Compounds for Development
11 July 2025
BALANCING TARGET SELECTIVITY AND OFF-TARGET RISKS
12:30 How Virtual Screening Identifies Multi-Target Binders, Potential Side Effects, and Toxicity in Drug Discovery
Virtual screening not only helps in finding promising drug candidates but also plays a critical role in detecting potential safety concerns. This talk discusses its application in identifying multi-target interactions, predicting side effects, and reducing toxicity risks in early-stage drug discovery.
12:55 Questions & Discussion
13:00 Lunch Break
BRIDGING THE GAP
14:00 Experimental Validation of Virtual Screening Predictions and Overcoming Discrepancies Between In Silico, In Vitro, and In Vivo Results
The immense complexity of chemical space, with its vast number of potential drug-like molecules, presents a major challenge for drug discovery. This talk explores strategies to efficiently navigate and prioritize candidates within this enormous search space, leveraging computational approaches and innovative screening techniques.
14:25 Questions & Discussion
BRIDGING INNOVATION AND COMPLIANCE
14:30 Overcoming Regulatory and Translational Challenges in Virtual Screening for Drug Development to Meet Industry Standards and Accelerate Clinical Success
Virtual screening is a powerful tool in modern drug discovery, but navigating regulatory and translational hurdles remains a challenge. This talk explores strategies to align innovation with compliance, addressing key industry standards and regulatory requirements. Attendees will gain insights into overcoming common bottlenecks in virtual screening to streamline drug development and accelerate clinical success.
14:55 Questions & Discussion
15:00 Afternoon Break
DATA SYNERGY IN DRUG DISCOVERY
15:30 Leveraging Internal & External Sources for AI-Driven Insights
In the rapidly evolving landscape of drug discovery, the integration of diverse data sources is crucial for maximizing AI-driven insights. This talk explores strategies for harmonizing internal and external datasets to enhance predictive modeling, accelerate target identification, and improve decision-making. Attendees will gain insights into overcoming data silos, ensuring data quality, and leveraging AI to unlock novel therapeutic opportunities.
15:55 Questions & Discussion
ACCELERATING DRUG DISCOVERY
16:00 High-Throughput Virtual Screening Strategies for Faster and More Efficient Identification of Promising Therapeutic Hits.
In this talk, we investigate cutting-edge computational techniques, including molecular docking, machine learning-driven screening, and AI-assisted hit optimization. We will discuss how HTVS enhances efficiency, reduces costs, and accelerates the transition from hit identification to lead optimization. Real-world case studies will highlight the integration of virtual screening with experimental validation, demonstrating its impact on modern drug development.
16:25 Questions & Discussion
SCALING UP SUCCESS
16:30 Enhancing Accuracy and Efficiency in High Throughput Virtual Screening Pipelines
This session delves into key challenges in large-scale virtual screening, focusing on optimizing computational efficiency and minimizing false positives.
16:55 Questions & Discussion
17:00 Close of Conferenc
COMPUTATIONAL ACCURACY
09:00 Enhancing Virtual Screening Accuracy: Overcoming Approximation Limitations in Molecular Docking and Machine Learning to Improve Binding Affinity Predictions and Biological Activity Assessment in Drug Discovery.
This talk explores strategies to enhance the accuracy of virtual screening by addressing the limitations of molecular docking and machine learning models. We will discuss the challenges of approximation in binding affinity predictions and biological activity assessment, highlighting advanced computational techniques, hybrid approaches, and AI-driven refinements. By integrating physics-based modeling with data-driven methods, we aim to improve the reliability of virtual screening in early-stage drug discovery.
09:25 Questions & Discussion
SCORING FUNCTION LIMITATIONS
09:30 Addressing Limitations in Docking Algorithms to Reduce False Positives and False Negatives in Virtual Screening.
This discussion focuses on key limitations in docking algorithms that contribute to false positives and false negatives in virtual screening. We will discuss strategies to refine scoring functions, improve molecular flexibility considerations, and integrate complementary computational approaches to enhance the reliability.
09:55 Questions & Discussion
CHEMICAL SPACE COMPLEXITY
10:00 Overcoming the Challenge of Efficiently Exploring Vast Chemical Spaces for Accelerated Innovation and Discovery in a Limited Timeframe.
This session investigates cutting-edge techniques and technologies designed to streamline the discovery process, making the exploration of vast chemical spaces more effective and time-efficient.
10:25 Questions & Discussion
PROTEIN FLEXIBILITY
10:30 Beyond Rigidity: Exploring Protein Flexibility in Docking Algorithms for Accurate Ligand Binding Predictions in Drug Discovery
This talk explores the critical role of protein flexibility in docking simulations, highlighting innovative approaches that enhance drug discovery efforts. Attendees will gain insights into cutting-edge computational methods that account for dynamic conformational changes, leading to more precise and reliable ligand binding predictions.
10:55 Questions & Discussion
11:00 Break
WATER AND SOLVENT EFFECTS
11:30 Beyond the Surface: Unraveling Water and Solvent Effects in Ligand Binding for More Accurate Drug Discovery Predictions
Beyond just molecular interactions, water and solvents play a key role in determining drug binding accuracy. This session uncovers their impact, offering insights that refine computational models and elevate drug discovery success rates.
11: 55 Questions & Discussion
BALANCING ACCURACY AND EFFICIENCY
12:00 Tackling the Computational Cost of Virtual Screening and Molecular Dynamics Simulations in Drug Discovery
This talk explores innovative strategies to balance accuracy and efficiency, optimizing these methods without sacrificing scientific rigor. We will discuss advancements in algorithms, machine learning integration, and hardware acceleration to make drug discovery faster and more cost-effective.
12:25 Questions & Discussion
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