Revolutionizing Protein Crystallography: The Synergy of TELSAM-DARPin Fusion and Electric Field Optimization
Revolutionizing Protein Crystallography: The Synergy of TELSAM-DARPin Fusion and Electric Field Optimization Engineering Protein Linkers for Optimized TELSAM-DARPin Fusion and Crystallization With Electric Field-Based Polymer Orientation Rapid Formation: Short semi-flexible linkers enable crystal formation within 24 hours, dramatically reducing typical crystallization timelines from weeks to days Ultra-low Concentrations: TELSAM fusions crystallize at 0.1 mg/mL, enabling […]
The Memorization Trap: Have Protein-Ligand Cofolding Methods Transcended Simple Data Recall?
The Memorization Trap: Have Protein-Ligand Cofolding Methods Transcended Simple Data Recall? Have protein-ligand cofolding methods moved beyond memorisation? Memorization Over Understanding: Current cofolding methods largely memorize ligand poses from training data, limiting de novo drug design applications Performance Degradation: Models show substantial accuracy drops when evaluated on protein-ligand combinations significantly different from training sets Binding […]
Remapping the Chemical and Pharmacological Spaces of Drugs: Navigating Tomorrow’s Therapeutic Frontier
Remapping the Chemical and Pharmacological Spaces of Drugs: Navigating Tomorrow’s Therapeutic Frontier Remapping the Chemical Space and the Pharmacological Space of Drugs: What Can We Expect from the Road Ahead? Data-Driven Maps: Interactive AI-powered visualizations transform vast molecular libraries into navigable landscapes. Non-Linear Embeddings: UMAP and GTM outperform PCA for preserving local and global structures […]
Revolutionary Cryo-EM Breakthrough: Di-Gembodies Transform Small Protein Structure Determination
Revolutionary Cryo-EM Breakthrough: Di-Gembodies Transform Small Protein Structure Determination Di-Gembodies Size Barrier Elimination: Di-Gembodies enable cryo-EM structure determination of proteins as small as 14 kDa, breaking through the traditional ~50 kDa limitation that excluded 75% of human proteins Parallel Structure Solutions: Revolutionary capability to simultaneously determine structures of two different proteins within a single cryo-EM […]
Unlocking Molecular Potential: The Evolution of Topliss Tree and Bioisosteric Strategies in Modern Drug Discovery
Unlocking Molecular Potential: The Evolution of Topliss Tree and Bioisosteric Strategies in Modern Drug Discovery Systematic Optimization Foundation: The Topliss tree methodology established fundamental principles for systematic molecular optimization that remain relevant in modern computational drug design approaches Bioisosteric Strategy Evolution: Classical bioisosterism has expanded to encompass sophisticated replacements addressing multiple optimization parameters simultaneously, from […]
Building a Comprehensive Protein Production, X-ray Crystallography, and Cryo-EM Laboratory from Scratch
Building a Comprehensive Protein Production, X-ray Crystallography, and Cryo-EM Laboratory from Scratch https://www.marcdeller.com/wp-content/uploads/2025/09/glacios_540p.mp4 Infrastructure Integration: Seamless workflow design connecting protein production through structural determination requires comprehensive planning and standardized protocols that maximize efficiency while maintaining quality control across all platforms Automation Excellence: Implementation of AI-driven crystallization screening and automated vitrification systems dramatically reduces manual intervention […]
Empowering QSAR Modeling: Optimal Data Practices and Cutting-Edge Tools
Empowering QSAR Modeling: Optimal Data Practices and Cutting-Edge Tools Dataset Curation: Assemble diverse, high-quality chemical–activity pairs from public databases, applying filters to ensure uniform activity scaling. Descriptor Generation: Use both established descriptors (e.g., RDKit, Mordred) and learned molecular embeddings for richer representations. Data Sizing: Favor large datasets (thousands to tens of thousands of compounds) to […]
Optimizing Data Volume and Diversity for Robust Antibody–Antigen ΔΔG Prediction
Optimizing Data Volume and Diversity for Robust Antibody–Antigen ΔΔG Prediction Volume Expansion: Hundreds of experimental ΔΔG measurements must scale to hundreds of thousands for reliable training. Diversity Balancing: Sequence, structural, and mutation diversity prevents overfitting and enhances model generalization. Synthetic Data Utility: Computationally generated ΔΔG values boost dataset size but need pairing with experimental diversity. […]
Nanobodies: Revolutionizing Molecular Medicine Through Nature’s Smallest Antibodies
Nanobodies: Revolutionizing Molecular Medicine Through Nature’s Smallest Antibodies Revolutionary Architecture: Single-domain structure achieves full antigen binding in just 15 kDa proteins Exceptional Stability: Thermal resistance up to 90°C with reversible refolding capabilities Enhanced Penetration: Superior tissue access and blood-brain barrier crossing for neurological applications Clinical Success: Multiple approved therapeutics with projected $3.3 billion market by […]
MARCUS: Revolutionizing Chemical Literature Curation with AI-Driven Annotation and Recognition
MARCUS: Revolutionizing Chemical Literature Curation with AI-Driven Annotation and Recognition MARCUS seamlessly integrates text annotation with multi-engine optical chemical structure recognition for automated curation. It uses a fine-tuned GPT-4 model and an ensemble of DECIMER, MolNexTR, and MolScribe to optimize chemical entity and structure extraction accuracy. The web-based platform supports batch processing and direct submission […]