Research Articles
Implementing the Birmingham Cluster Genetic Algorithm (BCGA): A Comprehensive Guide for Drug Discovery Researchers
This article provides a detailed, practical guide for implementing the Birmingham Cluster Genetic Algorithm (BCGA) in computational drug discovery.
The Reproducibility Challenge: Understanding and Minimizing Between-Analyst Variation in Glycomics Sample Prep
Glycomics sample preparation is a critical yet complex bottleneck for reproducibility in glycoscience research.
Benchmarking Genetic Algorithms vs. Reinforcement Learning for Molecular Optimization in Drug Discovery: A 2024 Guide
This article provides a comprehensive, current analysis of Genetic Algorithms (GAs) and Reinforcement Learning (RL) for molecular optimization in drug discovery.
The Gold Standard Challenge: Why and How to Benchmark Novel Receptor Assays Against Established Methods
This article provides a comprehensive guide for researchers and drug development professionals on benchmarking novel receptor assays against established gold standards.
Benchmarking Global Optimization Algorithms: A 2024 Guide for Drug Discovery and Biomedical Research
This comprehensive benchmark study analyzes the efficiency and applicability of leading global optimization algorithms for biomedical research.
Navigating the Energy Landscape: A Comprehensive Guide to the Basin Hopping Algorithm for Molecular Structure Prediction
This article provides a detailed exploration of the Basin Hopping algorithm, a powerful global optimization technique for predicting molecular structures and conformations.
Binding Potential in Medical Imaging: A Quantitative Guide for Drug Development and Neuroscience Research
This article provides a comprehensive overview of Binding Potential (BP) as a fundamental quantitative parameter in molecular imaging.
Strategic Search in Drug Discovery: Mastering the Exploration-Exploitation Trade-off in Chemical Space
This article provides a comprehensive guide for researchers and drug development professionals on the critical balance between exploring novel regions of chemical space and exploiting known, promising areas.
Automating Hazardous Chemical Handling in Glycan Sample Prep: A Guide to Safer, More Reproducible Research
This article addresses the critical need to automate the handling of hazardous chemicals—such as hydrazine, strong acids, and fluorophores—in glycan sample preparation workflows.
Automated Transition State Search: Global Optimization Methods for Accelerated Reaction Discovery in Drug Development
This article provides a comprehensive guide to automated transition state (TS) search using global optimization algorithms for researchers and drug development professionals.