Article

Discrimination vs. Generation: The Machine Learning Dichotomy for Dopaminergic Hit Discovery

2025-12-16

Abstract excerpt

<title>Abstract</title> <p> Virtual screening plays a pivotal role in early drug discovery, traditionally dominated by physics-based methods. While these approaches offer detailed insights, they are often hindered by high computational costs, limited sampling, and forcefield inaccuracies. Advances in Machine Learning (ML) and Deep Learning (DL) present resource-efficient alternatives, with approaches like predic...

Topics

Open a Topic to create a Post that cites this publication.

Identifiers and source

Literature Corpus work: ffe9d2a7-b142-56ff-8695-ee0d54bdd3d1
DOI: 10.21203/rs.3.rs-8177602/v1

Open publication

Related research

Semantic proximity does not establish scientific evidence.

Click a neighbor to travelStep 1 · 12 closest

Discrimination vs. Generation: The Machine Learning Dichotomy for Dopaminergic Hit DiscoveryDOI 10.21203/rs.3.rs-8177602/v1Read

DrugHIVE: Target-specific spatial drug design and optimization with a hierarchical generative modelSemantic proximity Read

Generative Drug Design in a Loop with dtSFMSemantic proximity Read

Receptor and ligand Conformations Dictate Docking Success: Insights from Physics-Based and Data-Driven Redocking and Cross-docking Studies on the Binding Pose Prediction for ligands on Alzheimer’s Disease TargetsSemantic proximity Read

Artificial Intelligence in Drug Discovery: A New Paradigm from Target Identification to Clinical TranslationSemantic proximity Read

Deep contrastive learning enables genome-wide virtual screeningSemantic proximity Read

ProChoreo: <i>de novo</i> Binder Design from Conformational Ensembles with Generative Deep LearningSemantic proximity Read

Evaluating Performance of Rigid and Flexible Docking Strategies for BACE1 Complexes: A Comparative Study of Physics-based and AI-Driven Docking MethodsSemantic proximity Read

Generative AI for Drug Discovery and Protein Design: The Next Frontier in AI-Driven Molecular ScienceSemantic proximity Read

Geometric-Evolutionary Deep Learning Decodes the Human GPCR-Metabolome Interactome and Enables Systematic De-OrphanizationSemantic proximity Read

Physics beats diffusion: Agentic AI-driven virtual screening benchmark on a GPCR targetSemantic proximity Read

To Predict is to Design: Unlocking Generative Capabilities in All-Atom Structure Predictors via Geometric Score DistillationSemantic proximity Read

Conditioned Generative Modeling of Molecular Glues: A Realistic AI Approach for Synthesizable Drug-Like MoleculesSemantic proximity Read