Article

V-synthes2 - the Next Generation Tool for Structure-based Virtual Screening of Giga-scale Chemical Spaces

2025-10-13

Abstract excerpt

<title>Abstract</title> <p>The recent advent of synthesizable on-demand chemical spaces of drug-like compounds opened new horizons in the discovery of ligands and drug candidates for clinically relevant targets, but exposed the scalability of computational screening as a key bottleneck. The modular V-SYNTHES approach has shown highly efficient > 1000-fold accelerated virtual screening, but its initial implementat...

Topics

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

Identifiers and source

Literature Corpus work: 3df29d49-d1f1-5de6-a66c-1a8b25948759
DOI: 10.21203/rs.3.rs-7782723/v1

Open publication

Related research

Semantic proximity does not establish scientific evidence.

Click a neighbor to travelStep 1 · 12 closest

V-synthes2 - the Next Generation Tool for Structure-based Virtual Screening of Giga-scale Chemical SpacesDOI 10.21203/rs.3.rs-7782723/v1Read

Multi-reference poly-conformational computational methods for de-novo design, optimization, and repositioning of pharmaceutical compoundsSemantic proximity Read

DrugSpaceX: a large screenable and synthetically tractable database extending drug spaceSemantic proximity Read

A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screeningSemantic proximity Read

Complexity‐to‐Diversity and Pseudo‐Natural Product Strategies as Powerful Platforms for Deciphering Next‐Generation TherapeuticsSemantic proximity Read

Cheminformatics Tools for Analyzing and Designing Optimized Small-Molecule Collections and LibrariesSemantic proximity Read

Deep contrastive learning enables genome-wide virtual screeningSemantic proximity Read

Discovery of Selective Small-Molecule Ligands of SV2C by AI-Enhanced Virtual Screening and Experimental ValidationSemantic proximity Read

Linobectide: a mathematical-chemistry modified black-hole algorithmic framework for ORF1p inhibitor designSemantic proximity Read

An Expert-Augmented Deep Learning Approach for Synthesis Route EvaluationSemantic proximity Read

Virtual Screening in the Cloud Identifies Potent and Selective ROS1 Kinase InhibitorsSemantic proximity Read

EvoSynth: Enabling Multi-Target Drug Discovery through Latent Evolutionary Optimization and Synthesis-Aware PrioritizationSemantic proximity Read

Studies within fragment-based drug discovery : library synthesis and hit-to-lead optimisationSemantic proximity Read