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Drug DesignCompound 47
A medicinal chemist and her team push a promising drug candidate from simulation to synthesis.
Drug Design
41 genre.works
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- ◈Drug Design
A Single Hit Compound Sunk in the Sea of Similarity Search
The techniques and challenges of similarity search to find promising candidates from vast compound libraries.
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When Scoring Functions Laugh and Cry
Understanding the limitations and possibilities of docking calculation scoring functions through real examples.
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Unexpected Candidates Lurking in Drug Repositioning
A dialogue exploring drug repositioning strategies to discover new uses for existing drugs.
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The Truth Told by Interaction Fingerprints
Quantifying compound-protein interaction patterns to gain new perspectives on activity prediction.
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The Adventure of Optimizing DNA Promoters
Exploring DNA promoter sequence optimization that controls gene expression from the fusion of machine learning and biology.
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The Moment When Proteins Become 'The Designed'
A dialogue exploring the possibilities and challenges of protein design using machine learning.
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Dialogue About What Changes with a Single Substitution
A conversation exploring how small structural changes affect drug activity from the perspective of compound-based drug design.
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The Blueprint for Translation Efficiency Hidden in mRNA Sequences
Exploring strategies to improve translation efficiency through mRNA sequence optimization from a machine learning perspective.
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The Art of Reading Binding Pocket Topology
A dialogue about analyzing protein binding pocket structures and aiming for optimal compound design.
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The Trap and Salvation Scenario of Induced-Fit
The difficulty of docking that accounts for protein structural changes, and strategies to overcome it.
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A Hit Compound Sunk in the Sea of Similarity Search
A story exploring molecular similarity search and cheminformatics practice.
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The Trap and Salvation Scenario of Induced-Fit
A story exploring protein flexibility and the induced-fit phenomenon.
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The Adventure of Optimizing DNA Promoters
A story exploring gene expression control and promoter sequence design.
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The Art of Reading Binding Pocket Terrain
A story exploring protein binding pocket structure analysis and molecular recognition.
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Dialogue on What Changes with a Single Substitution
A story exploring the effects of substituents in structure optimization and structure-activity relationships.
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Translation Efficiency Blueprint Hidden in mRNA Sequences
A story exploring protein expression efficiency improvement through mRNA sequence optimization.
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The Truth Told by Interaction Fingerprints
A story exploring understanding of binding modes through interaction fingerprint analysis.
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Unexpected Candidates Lurking in Drug Repositioning
A story exploring finding new indications for existing drugs and unexpected pharmacological activities.
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The Moment Proteins Become the Designed
A story exploring computational design and structure prediction of functional proteins.
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When Scoring Functions Smile and Cry
A story exploring the limitations and possibilities of docking scoring functions.
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Dialogue with Metabolic Fate
Learning metabolic stability and metabolic site prediction, understanding how compounds change in the body.
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Unused Space Sleeping Deep in the Pocket
Learning molecular design strategies for how to utilize space within binding pockets.
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The Key Called Selectivity
Learning molecular design strategies to increase target selectivity and reduce side effects.
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Molecules Suggested by AI
Learning how machine learning and AI contribute to drug design, their possibilities and limitations.
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One Molecule Found at the End of Optimization
Learning the process of finding molecules that satisfy multiple constraints through multi-parameter optimization.
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The Weight of a Single Hydrogen Bond
Learning the decisive impact that just one hydrogen bond can have on activity.
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Between Electron-Donating and Electron-Withdrawing
Understanding how electronic effects influence molecular properties and activity through substituent electronic characteristics.
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Why They Said 'This Substitution is Too Heavy'
Learning how small substituent differences affect activity from a structure-activity relationship perspective.
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The Hydrophobic Trap
Understanding the impact of lipophilicity and hydrophilicity balance on pharmacokinetics.
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An Afternoon Hitting Lipinski's Wall
Learning the basic principles of drug-likeness through Lipinski's Rule of Five.
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The Answer the Pocket Shape Taught Us
Understanding the three-dimensional structure of binding sites reveals the direction of molecular design.
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The Day You Learn the Weight of One Hydrogen Bond
Understanding the impact of a single hydrogen bond on binding affinity and the importance of its optimization.
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Can You Discern Structurally Similar But Different?
Understanding activity differences in structurally similar compounds and cultivating the ability to identify important structural features.
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The Temptation of Hydrophobic Pockets
The strength of hydrophobic interactions and strategies for molecular design that maximize their use.
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Behind the Docking Score
Understanding what computational chemistry scoring functions evaluate and what they overlook.
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Activity Difference Hidden in Molecular Rotation Angles
Exploring how conformational isomers and their energy differences affect binding affinity and selectivity.
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Why Does That Substitution Work?
Understanding how small structural changes affect activity from the perspective of structure-activity relationships.
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When Electron Flow Changes, Activity Changes
Exploring how electron density distribution affects molecular reactivity and binding ability.
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Why Small Substitutions Produce Big Effects
The mechanism by which subtle balances of steric hindrance and electronic effects trigger dramatic activity changes.
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Does the QSAR Model Tell the Truth?
Understanding the utility and limitations of quantitative structure-activity relationship models and learning their appropriate use.