Machine learning (ML) is increasingly used in DNA-encoded library (DEL) screening for ligand discovery, but its success depends on access to suitable data sets, which are often proprietary and costly. To overcome this, we present the first fully open...
European journal of medicinal chemistry
Sep 30, 2025
Delivering small molecules to the brain and central nervous system (CNS) is greatly hindered by the restrictive blood-brain barrier (BBB), which selectively permits essential molecules while excluding toxic molecules. This selective permeability feat...
Journal of chemical information and modeling
Sep 26, 2025
Retrosynthesis prediction remains a central challenge in computational chemistry, particularly when models must generalize to rare or structurally complex reactions. We present a curriculum learning (CL) framework that reshapes model training by syst...
Journal of chemical information and modeling
Sep 26, 2025
Advances in machine learning (ML) have revolutionized the exploration of chemical space, enabling the creation of subsets tailored for specific applications. Herein, we describe the development of Chemspace Freedom Space 3.0, a chemical library of sy...
Journal of computer-aided molecular design
Sep 26, 2025
Kinase profiling is an essential step in both hit identification and selectivity evaluation. Since in vitro testing of large chemical libraries is costly and time-consuming, a computational approach can be applied to narrow down the reasonable chemic...
Journal of chemical information and modeling
Sep 15, 2025
Tools available for analyzing next-generation sequencing (NGS) data produced from DNA-encoded library (DEL) screening campaigns are often constrained to customized methods developed internally by individual institutes, which usually generate data spe...
Journal of chemical information and modeling
Sep 12, 2025
The rapid expansion of chemical space presents significant challenges in identifying novel ligands for drug targets. Here, we introduce BIOPTIC B1, an ultra-high-throughput ligand-based virtual screening system capable of rapidly evaluating multi-bil...
Journal of chemical information and modeling
Sep 11, 2025
Machine Learning (ML) methods that relate molecular structure to properties are frequently proposed as in silico surrogates for expensive or time-consuming experiments. In small molecule drug discovery, such methods inform high-stakes decisions like ...
Journal of chemical theory and computation
Sep 8, 2025
RNA plays a pivotal role in biological processes such as gene expression regulation and protein synthesis. Targeting RNA with small molecules offers a novel therapeutic strategy for various diseases by directly modulating these processes. However, th...
High-throughput screening (HTS) remains central to small molecule lead discovery, but increasing assay complexity challenges the screening of large compound libraries. While retrospective studies have assessed active-learning-guided screening, extens...
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