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SAVI Space—combinatorial encoding of the billion-size synthetically accessible virtual inventory | Scientific Data Nature

Rapid traversal of vast chemical space using machine learning-guided docking screens Nature

The Chemical Space Project ACS Publications

The next level in chemical space navigation: going far beyond enumerable compound libraries ScienceDirect.com

Exploration of crystal chemical space using text-guided generative artificial intelligence Nature

The Growing Importance of Chirality in 3D Chemical Space Exploration and Modern Drug Discovery Approaches for Hit-ID ACS Publications

Virtual fragment screening for DNA repair inhibitors in vast chemical space Nature

Generative Deep Learning for de Novo Drug Design─A Chemical Space Odyssey ACS Publications

Expanding the chemical space of flavins with pentacyclic architecture Nature

Exploring and expanding the natural chemical space of bacterial diterpenes Nature

ClickGen: Directed exploration of synthesizable chemical space via modular reactions and reinforcement learning Nature

Exhaustive local chemical space exploration using a transformer model Nature

Making sense of chemical space network shows signs of criticality Nature

Traversing chemical space with active deep learning for low-data drug discovery Nature

Chemical language models enable navigation in sparsely populated chemical space Nature

Know your chemical space Nature

Chemical space docking enables large-scale structure-based virtual screening to discover ROCK1 kinase inhibitors Nature

Augmenting large language models with chemistry tools Nature

Computational approaches streamlining drug discovery Nature

How to explore chemical space using algorithms and automation Nature

Inverse mapping of quantum properties to structures for chemical space of small organic molecules Nature

Exploring new targets and chemical space with affinity selection-mass spectrometry Nature

Stochastic Voyages into Uncharted Chemical Space Produce a Representative Library of All Possible Drug-Like Compounds ACS Publications

FSscore: A Personalized Machine Learning‐Based Synthetic Feasibility Score - Neeser - 2024 - Chemistry–Methods Wiley Online Library

Exploring the Chemical Space of the Exposome: How Far Have We Gone? ACS Publications

DNA-encoded chemistry: enabling the deeper sampling of chemical space Nature

Navigating Transition-Metal Chemical Space: Artificial Intelligence for First-Principles Design ACS Publications

Defining new chemical space for drug penetration into Gram-negative bacteria Nature

Opportunities for Tapping into Three-Dimensional Chemical Space through a Quaternary Carbon ACS Publications

Exploring chemical compound space with quantum-based machine learning Nature

ChemGPS-NP: Tuned for Navigation in Biologically Relevant Chemical Space ACS Publications

Chemical language modeling with structured state space sequence models Nature

Chemical Space of DNA-Encoded Libraries ACS Publications

Expedient Access to Underexplored Chemical Space: Deoxygenative C(sp3)–C(sp3) Cross-Coupling ACS Publications

Expanding chemical space by para -C−H arylation of arenes Nature

Stochastic machine learning via sigma profiles to build a digital chemical space PNAS

Synthetic Change Is Still Coming Science | AAAS

Exploring the chemical space of protein–protein interaction inhibitors through machine learning Nature

Connecting chemical and protein sequence space to predict biocatalytic reactions Nature

Up–down approach for expanding the chemical space of metal–organic frameworks Nature

Yin-yang in drug discovery: rethinking de novo design and development of predictive models Frontiers

Comprehensive machine learning based study of the chemical space of herbicides Nature

Machine learning for chemical discovery Nature

Machine learning in chemical reaction space Nature

Mapping the space of chemical reactions using attention-based neural networks Nature

Computer-aided pattern scoring – A multitarget dataset-driven workflow to predict ligands of orphan targets Nature

Ultra-high-throughput mapping of the chemical space of asymmetric catalysis enables accelerated reaction discovery Nature

Resolving Transition Metal Chemical Space: Feature Selection for Machine Learning and Structure–Property Relationships ACS Publications

Magic Rings: Navigation in the Ring Chemical Space Guided by the Bioactive Rings ACS Publications

Chemography: The Art of Navigating in Chemical Space ACS Publications

Characterizing the Chemical Space of ERK2 Kinase Inhibitors Using Descriptors Computed from Molecular Dynamics Trajectories ACS Publications

Diverse chemical space of indoleamine-2,3-dioxygenase 1 (Ido1) inhibitors ScienceDirect.com

Automatic construction of molecular similarity networks for visual graph mining in chemical space of bioactive peptides: an unsupervised learning approach Nature

Grand Challenge Commentary: Accessing new chemical space for 'undruggable' targets Nature

Navigating chemical space for biology and medicine Nature

Supramolecular Capsule Catalysis Enables the Exploration of Terpenoid Chemical Space Untapped by Nature Wiley Online Library

Estimating the phase diagrams of deep eutectic solvents within an extensive chemical space Nature

Expanding Synthesizable Space of Disubstituted 1,2,4-Oxadiazoles ACS Publications

Exploring the Chemical Space of Protein Glycosylation in Noncovalent Protein Complexes: An Expedition along Different Structural Levels of Human Chorionic Gonadotropin by Employing Mass Spectrometry ACS Publications

Unlocking the hidden chemical space in cubic-phase garnet solid electrolyte for efficient quasi-all-solid-state lithium batteries Nature

Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space | The Journal of Physical Chemistry Letters ACS Publications

Torsion Angle Preferences in Druglike Chemical Space: A Comprehensive Guide ACS Publications

Lost in chemical space? Maps to support organometallic catalysis BMC Chemistry

Synthetic, Mechanistic, and Biological Interrogation of Ginkgo biloba Chemical Space En Route to (−)-Bilobalide ACS Publications

Predicting cell-penetrating peptides using machine learning algorithms and navigating in their chemical space Nature

Dopants Promoting Ferroelectricity in Hafnia: Insights from a comprehensive Chemical Space Exploration ACS Publications

Iridium-catalysed synthesis of C N N -cyclic azomethine imines enables entry to unexplored nitrogen-rich 3D chemical space Nature

Predicting the chemical space of fungal polyketides by phylogeny-based bioinformatics analysis of polyketide synthase-nonribosomal peptide synthetase and its modification enzymes Nature

Why are there 20 amino acids? Chemistry World

Interactive exploration of chemical space with Scaffold Hunter Nature