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The enumeration of chemical space
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The art and practice of structure-based drug design: A molecular modeling perspective
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The Design of Leadlike Combinatorial Libraries
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Virtual Screening for Bioactive Molecules by Evolutionary De Novo Design
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Virtual Exploration of the Small‐Molecule Chemical Universe below 160 Daltons
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A De Novo Designed Inhibitor of D ‐Ala– D ‐Ala Ligase from E. coli
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Icon of Chemistry: The Periodic System of Chemical Elements in the New Century
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Prediction of the folding of short polypeptide segments by uniform conformational sampling
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Zur Statistik chemischer Verbindungen
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Ueber die analytischen Figuren, welche in der Mathematik Bäume genannt werden und ihre Anwendung auf die Theorie chemischer Verbindungen
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FlexNovo : Structure‐Based Searching in Large Fragment Spaces
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Discovery of NMDA Glycine Site Inhibitors from the Chemical Universe Database GDB
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From Molecular Shape to Potent Bioactive Agents II: Fragment‐Based de novo Design
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Classification of Organic Molecules by Molecular Quantum Numbers
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CONCEPTS: New dynamic algorithm for de novo drug suggestion
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A novel computational tool for automated structure‐based drug design
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Functionality maps of binding sites: A multiple copy simultaneous search method
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HOOK: A program for finding novel molecular architectures that satisfy the chemical and steric requirements of a macromolecule binding site
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PRO_LIGAND: An approach to de novo molecular design. 1. Application to the design of organic molecules
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PRO_LIGAND: An approach to de novo molecular design. 6. Flexible fitting in the design of peptides
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The computer program LUDI: A new method for the de novo design of enzyme inhibitors
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PRO_LIGAND: An approach to de novo molecular design. 3. A genetic algorithm for structure refinement
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A genetic algorithm for the automated generation of molecules within constraints
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PRO_LIGAND: An approach to de novo molecular design. 4. Application to the design of peptides
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SPLICE: A program to assemble partial query solutions from three-dimensional database searches into novel ligands
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LUDI: rule-based automatic design of new substituents for enzyme inhibitor leads
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SPROUT: A program for structure generation
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GenStar: A method for de novo drug design
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LigBuilder: A Multi-Purpose Program for Structure-Based Drug Design
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A very large diversity space of synthetically accessible compounds for use with drug design programs
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ChEMBL. An interview with John Overington, team leader, chemogenomics at the European Bioinformatics Institute Outstation of the European Molecular Biology Laboratory (EMBL-EBI)
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Visualisation and subsets of the chemical universe database GDB-13 for virtual screening
inferredcites →https://doi.org/10.1007/s10822-011-9437-xopenalex-snapshot
Visualisation of the chemical space of fragments, lead-like and drug-like molecules in PubChem
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Planning with constraints (MOLGEN: Part 1)
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A model of inexact reasoning in medicine
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Automated site-directed drug design using molecular lattices
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Automated structure design in 3D
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What we have learned from crystal structures of proteins to receptor function
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The use of ligand-based de novo design for scaffold hopping and sidechain optimization: Two case studies
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3-(Aminomethyl)piperazine-2,5-dione as a novel NMDA glycine site inhibitor from the chemical universe database GDB
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Cheminformatics approaches to analyze diversity in compound screening libraries
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Docking and chemoinformatic screens for new ligands and targets
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Novel trends in high-throughput screening
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Virtual ligand screening: strategies, perspectives and limitations
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Similarity-based virtual screening using 2D fingerprints
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PhDD: A new pharmacophore-based de novo design method of drug-like molecules combined with assessment of synthetic accessibility
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Automatic creation of drug candidate structures based on receptor structure. Starting point for artificial lead generation.
inferredcites →https://doi.org/10.1016/s0169-409x(96)00423-1openalex-snapshot
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
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The in silico world of virtual libraries
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A ‘Rule of Three’ for fragment-based lead discovery?
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PubChem: Integrated Platform of Small Molecules and Biological Activities
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Annual Reports in Computational Chemistry
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Computer-assisted structure elucidation. Part II: Indirect database approaches and established systems
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A Computational Fragment Approach by Mining the Protein Data Bank: Library Design and Bioisosterism
inferredcites →https://doi.org/10.1021/cc0000388openalex-snapshot
Chemography: The Art of Navigating in Chemical Space
inferredcites →https://doi.org/10.1021/ci00004a017openalex-snapshot
Structure generation of constitutional isomers from structural fragments
inferredcites →https://doi.org/10.1021/ci000150topenalex-snapshot
Comparison of the NCI Open Database with Seven Large Chemical Structural Databases
inferredcites →https://doi.org/10.1021/ci00017a027openalex-snapshot
SPROUT: Recent developments in the de novo design of molecules
inferredcites →https://doi.org/10.1021/ci00025a016openalex-snapshot
SPROUT: 3D Structure Generation Using Templates
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PRO_LIGAND: An Approach to de Novo Molecular Design. 5. Tools for the Analysis of Generated Structures
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SENECA: A Platform-Independent, Distributed, and Parallel System for Computer-Assisted Structure Elucidation in Organic Chemistry
inferredcites →https://doi.org/10.1021/ci00057a005openalex-snapshot
SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
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Molecular identification number for substructure searches
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A Survey and New Results on Computer Enumeration of Polyhex and Fusene Hydrocarbons
inferredcites →https://doi.org/10.1021/ci0255782openalex-snapshot
Cheminformatics Analysis of Organic Substituents: Identification of the Most Common Substituents, Calculation of Substituent Properties, and Automatic Identification of Drug-like Bioisosteric Groups
inferredcites →https://doi.org/10.1021/ci034290popenalex-snapshot
A Graph-Based Genetic Algorithm and Its Application to the Multiobjective Evolution of Median Molecules
inferredcites →https://doi.org/10.1021/ci049714+openalex-snapshot
ZINC − A Free Database of Commercially Available Compounds for Virtual Screening
inferredcites →https://doi.org/10.1021/ci0503560openalex-snapshot
Flux (1): A Virtual Synthesis Scheme for Fragment-Based de Novo Design
inferredcites →https://doi.org/10.1021/ci050369dopenalex-snapshot
The Molecule Evoluator. An Interactive Evolutionary Algorithm for the Design of Drug-Like Molecules
inferredcites →https://doi.org/10.1021/ci100080ropenalex-snapshot
NovoFLAP: A Ligand-Based De Novo Design Approach for the Generation of Medicinally Relevant Ideas
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LigBuilder 2: A Practical de Novo Drug Design Approach
inferredcites →https://doi.org/10.1021/ci200357yopenalex-snapshot
CrystalDock: A Novel Approach to Fragment-Based Drug Design
inferredcites →https://doi.org/10.1021/ci2003945openalex-snapshot
Development of a Method To Consistently Quantify the Structural Distance between Scaffolds and To Assess Scaffold Hopping Potential
inferredcites →https://doi.org/10.1021/ci200410uopenalex-snapshot
Discovery of α7-Nicotinic Receptor Ligands by Virtual Screening of the Chemical Universe Database GDB-13
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The Scaffold Tree − Visualization of the Scaffold Universe by Hierarchical Scaffold Classification
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Chemical Fragment Spaces for de novo Design
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Virtual Exploration of the Chemical Universe up to 11 Atoms of C, N, O, F: Assembly of 26.4 Million Structures (110.9 Million Stereoisomers) and Analysis for New Ring Systems, Stereochemistry, Physicochemical Properties, Compound Classes, and Drug Discovery
inferredcites →https://doi.org/10.1021/ci6005307openalex-snapshot
Flux (2): Comparison of Molecular Mutation and Crossover Operators for Ligand-Based de Novo Design
inferredcites →https://doi.org/10.1021/ci7003412openalex-snapshot
Scaffold Topologies. 1. Exhaustive Enumeration up to Eight Rings
inferredcites →https://doi.org/10.1021/ci700342hopenalex-snapshot
Scaffold Topologies. 2. Analysis of Chemical Databases
inferredcites →https://doi.org/10.1021/ci700424bopenalex-snapshot
Fragment-Based de Novo Ligand Design by Multiobjective Evolutionary Optimization
inferredcites →https://doi.org/10.1021/ci800308hopenalex-snapshot
De Novo Drug Design Using Multiobjective Evolutionary Graphs
inferredcites →https://doi.org/10.1021/ci8003094openalex-snapshot
Computational Fragment-Based Approach at PDB Scale by Protein Local Similarity
inferredcites →https://doi.org/10.1021/ci800413mopenalex-snapshot
Knowledge-Based Approach to de Novo Design Using Reaction Vectors
inferredcites →https://doi.org/10.1021/ci8004572openalex-snapshot
Fragment Shuffling: An Automated Workflow for Three-Dimensional Fragment-Based Ligand Design
inferredcites →https://doi.org/10.1021/ci8004644openalex-snapshot
Comparison of Nonbinary Similarity Coefficients for Similarity Searching, Clustering and Compound Selection
inferredcites →https://doi.org/10.1021/ci9000458openalex-snapshot
FOG: Fragment Optimized Growth Algorithm for the de Novo Generation of Molecules Occupying Druglike Chemical Space
inferredcites →https://doi.org/10.1021/ci9000647openalex-snapshot
A Novel In Silico Approach to Drug Discovery via Computational Intelligence
inferredcites →https://doi.org/10.1021/ci900287popenalex-snapshot
LoFT: Similarity-Driven Multiobjective Focused Library Design
inferredcites →https://doi.org/10.1021/ci900419kopenalex-snapshot
Current Trends in Ligand-Based Virtual Screening: Molecular Representations, Data Mining Methods, New Application Areas, and Performance Evaluation
inferredcites →https://doi.org/10.1021/ci950092popenalex-snapshot
Fully Automated Structure ElucidationA Spectroscopist's Dream Comes True
inferredcites →https://doi.org/10.1021/ci950277wopenalex-snapshot
RASSE: A New Method for Structure-Based Drug Design
inferredcites →https://doi.org/10.1021/ci970015popenalex-snapshot
Irredundant Generation of Isomeric Molecular Structures with Some Known Fragments
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RECAPRetrosynthetic Combinatorial Analysis Procedure: A Powerful New Technique for Identifying Privileged Molecular Fragments with Useful Applications in Combinatorial Chemistry
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Metric Validation and the Receptor-Relevant Subspace Concept
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From atoms and bonds to three-dimensional atomic coordinates: automatic model builders
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Multiple Highly Diverse Structures Complementary to Enzyme Binding Sites: Results of Extensive Application of a de Novo Design Method Incorporating Combinatorial Growth
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Applications of artificial intelligence for chemical inference. 22. Automatic rule formation in mass spectrometry by means of the meta-DENDRAL program
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Applications of artificial intelligence for chemical inference. I. Number of possible organic compounds. Acyclic structures containing carbon, hydrogen, oxygen, and nitrogen
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Applications of artificial intelligence for chemical inference. II. Interpretation of low-resolution mass spectra of ketones
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THE NUMBER OF ISOMERIC HYDROCARBONS OF THE METHANE SERIES
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970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13
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SMoG: de Novo Design Method Based on Simple, Fast, and Accurate Free Energy Estimates. 1. Methodology and Supporting Evidence
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PRO_LIGAND: An Approach to de Novo Molecular Design. 2. Design of Novel Molecules from Molecular Field Analysis (MFA) Models and Pharmacophores
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GroupBuild: a fragment-based method for de novo drug design
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Multiple copy simultaneous search and construction of ligands in binding sites: application to inhibitors of HIV-1 aspartic proteinase
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The NEWLEAD program: a new method for the design of candidate structures from pharmacophoric hypotheses
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SMall Molecule Growth 2001 (SMoG2001): An Improved Knowledge-Based Scoring Function for Protein−Ligand Interactions
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BREED: Generating Novel Inhibitors through Hybridization of Known Ligands. Application to CDK2, P38, and HIV Protease
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SYNOPSIS: SYNthesize and OPtimize System in Silico
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LEA3D: A Computer-Aided Ligand Design for Structure-Based Drug Design
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Molecular Complexity Analysis of de Novo Designed Ligands
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Rational Design of Macrolides by Virtual Screening of Combinatorial Libraries Generated through in Silico Manipulation of Polyketide Synthases
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Benchmarking Sets for Molecular Docking
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Similarity Searching and Scaffold Hopping in Synthetically Accessible Combinatorial Chemistry Spaces
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A Medicinal Chemist’s Guide to Molecular Interactions
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Identification of Selective Norbornane-Type Aspartate Analogue Inhibitors of the Glutamate Transporter 1 (GLT-1) from the Chemical Universe Generated Database (GDB)
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Novel Chemical Space Exploration via Natural Products
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Molecular Shape and Medicinal Chemistry: A Perspective
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CONCERTS: Dynamic Connection of Fragments as an Approach to de Novo Ligand Design
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The Properties of Known Drugs. 1. Molecular Frameworks
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Exploring α7-Nicotinic Receptor Ligand Diversity by Scaffold Enumeration from the Chemical Universe Database GDB
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A branch-and-bound method for optimal atom-type assignment in de novo ligand design
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Evaluation of a method for controlling molecular scaffold diversity in de novo ligand design
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DREAM++: Flexible docking program for virtual combinatorial libraries
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PRO_SELECT: Combining structure-based drug design and combinatorial chemistry for rapid lead discovery. 1. Technology
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A genetic algorithm for the automated generation of small organic molecules: Drug design using an evolutionary algorithm
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De novo design of molecular architectures by evolutionary assembly of drug-derived building blocks
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Molecular Evolution: Automated Manipulation of Hierarchical Chemical Topology and Its Application to Average Molecular Structures
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Design of new selective inhibitors of cyclooxygenase-2 by dynamic assembly of molecular building blocks
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Structure-based ligand design for flexible proteins: Application of new F-DycoBlock
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Novel software tools for chemical diversity
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Development and testing of a de novo drug-design algorithm
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Interactive exploration of chemical space with Scaffold Hunter
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Bioactivity-guided mapping and navigation of chemical space
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Computer-based de novo design of drug-like molecules
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Recent developments in automated structure elucidation of natural products
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The polyhex/polypent topological paradigm: regularities in the isomer numbers and topological properties of select subclasses of benzenoid hydrocarbons and related systems
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Chemical space as a source for new drugs
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Combinatorial computational method gives new picomolar ligands for a known enzyme
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Charting biologically relevant chemical space: A structural classification of natural products (SCONP)
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Automatic molecular design using evolutionary techniques
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ChemDB: a public database of small molecules and related chemoinformatics resources
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BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities
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ChemBank: a small-molecule screening and cheminformatics resource database
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HMDB: a knowledgebase for the human metabolome
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SMPDB: The Small Molecule Pathway Database
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PubChem: a public information system for analyzing bioactivities of small molecules
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DrugBank 3.0: a comprehensive resource for 'Omics' research on drugs
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e-LEA3D: a computational-aided drug design web server
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The Comparative Toxicogenomics Database: update 2011
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ChEMBL: a large-scale bioactivity database for drug discovery
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Automated site-directed drug design: a general algorithm for knowledge acquisition about hydrogen-bonding regions at protein surfaces
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Automated site-directed drug design: the concept of spacer skeletons for primary structure generation
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Automated site-directed drug design : the formation of molecular templates in primary structure generation
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Concept of Combinatorial De Novo Design of Drug‐like Molecules by Particle Swarm Optimization
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AutoGrow: A Novel Algorithm for Protein Inhibitor Design
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Computer-assisted methods for molecular structure elucidation: realizing a spectroscopist's dream
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SkelGen: a general tool for structure-based de novo ligand design
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BindingDB: A Web-Accessible Molecular Recognition Database
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Exploring the Chemical Space of Known and Unknown Organic Small Molecules at www.gdb.unibe.ch
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Recent Trends and Observations in the Design of High-Quality Screening Collections
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Public Chemical Compound Databases
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Enumeration and Visualization of Large Combinatorial Chemical Libraries
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A Universal Chemical Constructor to Explore the Nature and Origin of Life
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Enumeration of Chemical Fragment Space
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Learning from the Harvard Clean Energy Project: The Use of Neural Networks to Accelerate Materials Discovery
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A Potent and Selective Janus Kinase Inhibitor with a Chiral 3D‐Shaped Triquinazine Ring System from Chemical Space
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Maschinelles Lernen zur Vorhersage chemischer Reaktivität: Die Bedeutung “gescheiterter” Experimente
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A Potent and Selective Janus Kinase Inhibitor with a Chiral 3D‐Shaped Triquinazine Ring System from Chemical Space
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Machine Learning for Chemical Reactivity: The Importance of Failed Experiments
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Discovery of Novel Muscarinic Receptor Modulators by Integrating a Natural Product Framework and a Bioactive Molecule
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Inhibitors of Human Divalent Metal Transporters DMT1 (SLC11A2) and ZIP8 (SLC39A8) from a GDB‐17 Fragment Library
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Sharing is Caring: Guidelines for Sharing in the Electronic Laboratory Notebook (ELN) Chemotion as applied by a Synthesis‐oriented Working Group**
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Medicinal Chemistry Aware Database GDBMedChem
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Navigating a 1E+60 Chemical Space of Peptide/Peptoid Oligomers
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Cheminformatics and the Semantic Web: adding value with linked data and enhanced provenance
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Synthetic Data for Deep Learning
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Graph Neural Networks for Molecules
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An AI-Powered Molecular Prediction System for Chemical Synthesis in Digital Laboratory Workflows
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An Efficient Drug Design Method Based on Drug-Target Affinity
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Predicting compound amenability with liquid chromatography-mass spectrometry to improve non-targeted analysis
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Exploring chemical space in non-targeted analysis: a proposed ChemSpace tool
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Mappability of drug-like space: towards a polypharmacologically competent map of drug-relevant compounds
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In silico design of novel proton-pump inhibitors with reduced adverse effects
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Artificial Intelligence in Drug Discovery: A Comprehensive Review of Data-driven and Machine Learning Approaches
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Organic Photovoltaics
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Large chemical spaces—Modeling and searching of large chemical spaces
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Metabolome analyses in exposome studies: Profiling methods for a vast chemical space
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Artificial intelligence in the early stages of drug discovery
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UniPert-G2CP bridges genetic and chemical screens from molecular representation to phenotype modeling
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ReGen-DTI: A novel generative drug target interaction model for predicting potential drug candidates against SARS-COV2
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Computer-aided molecular design by aligning generative diffusion models: Perspectives and challenges
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Generative topographic mapping in drug design
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Exploring structure-based drug discovery of GPCRs beyond the orthosteric binding site
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Predicting novel drug candidates against Covid-19 using generative deep neural networks
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A fluorescent approach for identifying P2X1 ligands
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Dendrimer space concept for innovative nanomedicine: A futuristic vision for medicinal chemistry
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Role of structure-based drug design (SBDD) in the repurposing and discovery of anti-viral leads against Monkeypox virus disease
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Regiospecific coupling of dehydroacetic acid and hydrazines leading to bioactive heterocycles
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An efficient one-pot conversion of Boc-protected adenines to N6-ureas
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The chemical space for non-target analysis
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Predicting Reaction Yields via Supervised Learning
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Collision-Induced Dissociation Mass Spectrometry: A Powerful Tool for Natural Product Structure Elucidation
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Platform-Independent Suspect Screening Analysis of Pesticides and Transformation Products in Honey Bees across Multiple High-Resolution Mass Spectrometers
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RMG Database for Chemical Property Prediction
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Molecular Framework Analysis of the Generated Database GDB-13s
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Expanding Bioactive Fragment Space with the Generated Database GDB-13s
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MARS Plus: An Improved Molecular Design Tool for Complex Compounds Involving Ionic, Stereo, and Cis–Trans Isomeric Structures
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FSees: Customized Enumeration of Chemical Subspaces with Limited Main Memory Consumption
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Mapping of Drug-like Chemical Universe with Reduced Complexity Molecular Frameworks
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Virtual Exploration of the Ring Systems Chemical Universe
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Drug Analogs from Fragment-Based Long Short-Term Memory Generative Neural Networks
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Populating Chemical Space with Peptides Using a Genetic Algorithm
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Synthetic Approaches to the New Drugs Approved During 2020
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Exploring Simple Drug Scaffolds from the Generated Database Chemical Space Reveals a Chiral Bicyclic Azepane with Potent Neuropharmacology
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Statistics and Bias-Free Sampling of Reaction Mechanisms from Reaction Network Models
inferred← citeshttps://doi.org/10.1021/acs.molpharmaceut.9b00558openalex-snapshot
Investigation of Machine Intelligence in Compound Cell Activity Classification
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Advancing Base Metal Catalysis through Data Science: Insight and Predictive Models for Ni-Catalyzed Borylation through Supervised Machine Learning
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Discovering New Chemistry with an Autonomous Robotic Platform Driven by a Reactivity-Seeking Neural Network
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Chemistries Moonshot: An Entirely Recyclable Car
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Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural Networks
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Mapping the Limits of Passive Samplers in Water: Chemical Space Coverage Using Nontargeted Liquid Chromatography–High-Resolution Mass Spectrometry (LC–HRMS) Analysis
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The Advent of Generative Chemistry
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BioAct-Het: A Heterogeneous Siamese Neural Network for Bioactivity Prediction Using Novel Bioactivity Representation
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Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17
inferred← citeshttps://doi.org/10.1021/ci4007497openalex-snapshot
Automated Design of Realistic Organometallic Molecules from Fragments
inferred← citeshttps://doi.org/10.1021/cn3000422openalex-snapshot
Exploring Chemical Space for Drug Discovery Using the Chemical Universe Database
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Interpretable Machine Learning Unveils Hydroxyl/Amino Synergy and Guides Discovery of Optimal MOF Photocatalysts for Hydrogen Evolution
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Planning chemical syntheses with deep neural networks and symbolic AI
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Accelerating materials discovery using artificial intelligence, high performance computing and robotics
inferred← citeshttps://doi.org/10.1038/s41570-018-0066-yopenalex-snapshot
How to explore chemical space using algorithms and automation
inferred← citeshttps://doi.org/10.1038/s41598-022-04967-9openalex-snapshot
Selecting molecules with diverse structures and properties by maximizing submodular functions of descriptors learned with graph neural networks
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Optimizing molecules using efficient queries from property evaluations
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Discovering geroprotectors through the explainable artificial intelligence-based platform AgeXtend
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Chemical information matters: an e-Research perspective on information and data sharing in the chemical sciences
inferred← citeshttps://doi.org/10.1039/c4cp04338copenalex-snapshot
Large-scale virtual high-throughput screening for the identification of new battery electrolyte solvents: computing infrastructure and collective properties
inferred← citeshttps://doi.org/10.1039/c7ra11831gopenalex-snapshot
Open chemoinformatic resources to explore the structure, properties and chemical space of molecules
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A flexible data-free framework for structure-based de novo drug design with reinforcement learning
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Evolution of artificial intelligence in biotechnology: From discovery to ethical and beyond
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Digitizing chemical discovery with a Bayesian explorer for interpreting reactivity data
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Building and deploying a cyberinfrastructure for the data-driven design of chemical systems and the exploration of chemical space
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Training recurrent neural networks as generative neural networks for molecular structures: how does it impact drug discovery?
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Artificial intelligence in drug design: why a ‘one-size-fits-all’ approach remains out of reach
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Toward a List of Molecules as Potential Biosignature Gases for the Search for Life on Exoplanets and Applications to Terrestrial Biochemistry
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An Apparent Binary Choice in Biochemistry: Mutual Reactivity Implies Life Chooses Thiols or Nitrogen-Sulfur Bonds, but Not Both
inferred← citeshttps://doi.org/10.1093/bioinformatics/btac296openalex-snapshot
Small molecule generation via disentangled representation learning
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Opportunities and obstacles for deep learning in biology and medicine
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Genetic-to-Chemical Perturbation Transfer Learning Through Unified Multimodal Molecular Representations
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A Multi Target Drug Design Method Based on Target Protein Sequence and Feature Similarity
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On the Quantization of Recurrent Neural Networks for Smiles Generation
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Application of transformer model architecture in the new drugs design
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An Efficient Targeted Drug Design Method Using Framework of Multiscale Encoder-Decoder
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The application of artificial intelligence to accelerate G protein‐coupled receptor drug discovery
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Exploring and mapping chemical space with molecular assembly trees
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The importance of synthetic chemistry in the pharmaceutical industry
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Use of Silica-Encapsulated Pseudomonas sp. Strain NCIB 9816-4 in Biodegradation of Novel Hydrocarbon Ring Structures Found in Hydraulic Fracturing Waters
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An Attention-Gated Graph Spiking Neural Membrane System for Structure-Activity Relationship Prediction
inferred← citeshttps://doi.org/10.1145/3341105.3374024openalex-snapshot
De novo drug design using self attention mechanism
inferred← citeshttps://doi.org/10.1145/3388440.3414709openalex-snapshot
Interpretable Molecule Generation via Disentanglement Learning
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End-to-end Deep Reinforcement Learning for Targeted Drug Generation
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Uncertainty-Calibrated Diffusion for Reliable 3D Molecular Graph Generation
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Advanced Multidimensional Separations in Mass Spectrometry: Navigating the Big Data Deluge
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Bayesian optimization for accelerated drug discovery
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Druggable chemical space and enumerative combinatorics
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Expanding the fragrance chemical space for virtual screening
inferred← citeshttps://doi.org/10.1186/1758-2946-6-7openalex-snapshot
Molpher: a software framework for systematic chemical space exploration
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A multi-target drug design method based on target feature fusion
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Lost in chemical space? Maps to support organometallic catalysis
inferred← citeshttps://doi.org/10.1186/s13321-020-00419-6openalex-snapshot
Multiobjective de novo drug design with recurrent neural networks and nondominated sorting
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Scalable estimator of the diversity for de novo molecular generation resulting in a more robust QM dataset (OD9) and a more efficient molecular optimization
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Considerations on the Drug-Like Chemical Space
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Fully Flexible Docking of Medium Sized Ligand Libraries with RosettaLigand
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Cheminformatics techniques in antimalarial drug discovery and development from natural products 1: basic concepts
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Scalable Estimator of the Diversity for De Novo Molecular Generation Resulting in a More Robust QM Dataset (OD9) and a More Efficient Molecular Optimization.
inferred← citeshttps://doi.org/10.21203/rs.3.rs-849372/v1openalex-snapshot
SubMo-GNN: Property- and Structure-Aware Diverse Molecular Selection with Representation Learning and Mathematical Diverse-Selection Framework
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The In Silico Drug Discovery Toolbox: Applications in Lead Discovery and Optimization
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Chemical Space: Big Data Challenge for Molecular Diversity
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Src kinase app: valid inhibitor generation and prediction with explanation using predictive model and selfies
inferred← citeshttps://doi.org/10.26434/chemrxiv-2022-090pf-v2openalex-snapshot
Src kinase app: valid inhibitor generation and prediction with explanation using predictive model and selfies
inferred← citeshttps://doi.org/10.26434/chemrxiv-2022-7642gopenalex-snapshot
Molecular Framework Analysis of the Generated Database GDB-13s
inferred← citeshttps://doi.org/10.26434/chemrxiv-2023-n48g3openalex-snapshot
Expanding Bioactive Fragment Space with the Generated Database GDB-13s
inferred← citeshttps://doi.org/10.26434/chemrxiv-2024-bqd8copenalex-snapshot
Navigating a 1E+60 Chemical Space
inferred← citeshttps://doi.org/10.26434/chemrxiv-2024-vx95vopenalex-snapshot
Leveraging natural language processing to curate the tmCAT, tmPHOTO, tmBIO, and tmSCO datasets of functional transition metal complexes
inferred← citeshttps://doi.org/10.26434/chemrxiv.12924968openalex-snapshot
A Reactivity First Approach to Autonomous Discovery of New Chemistry
inferred← citeshttps://doi.org/10.26434/chemrxiv.12924968.v1openalex-snapshot
An Artificial Intelligence that Discovers Unpredictable Chemical Reactions
inferred← citeshttps://doi.org/10.26434/chemrxiv.12924968.v2openalex-snapshot
A Reactivity First Approach to Autonomous Discovery of New Chemistry
inferred← citeshttps://doi.org/10.26434/chemrxiv.13476597.v1openalex-snapshot
Mapping the Molecular Tree of Life using Assembly Spaces
inferred← citeshttps://doi.org/10.26434/chemrxiv.6954908openalex-snapshot
Prediction of Chemical Reactions Using Statistical Models of Chemical Knowledge
inferred← citeshttps://doi.org/10.26434/chemrxiv.6954908.v1openalex-snapshot
Prediction of Chemical Reactions Using Statistical Models of Chemical Knowledge
inferred← citeshttps://doi.org/10.3389/fddsv.2023.1314077openalex-snapshot
Introduction to small molecule drug discovery and preclinical development
inferred← citeshttps://doi.org/10.3390/antibiotics10091065openalex-snapshot
Compound Prioritization through Meta-Analysis Enhances the Discovery of Antimicrobial Hits against Bacterial Pathogens
inferred← citeshttps://doi.org/10.3390/cells11050915openalex-snapshot
Artificial Intelligent Deep Learning Molecular Generative Modeling of Scaffold-Focused and Cannabinoid CB2 Target-Specific Small-Molecule Sublibraries
inferred← citeshttps://doi.org/10.3390/life16050837openalex-snapshot
The RNA-First Fallacy: Conflating Evolutionary Ancestry with Prebiotic Primacy
inferred← citeshttps://doi.org/10.3390/make4030034openalex-snapshot
VLA-SMILES: Variable-Length-Array SMILES Descriptors in Neural Network-Based QSAR Modeling
inferred← citeshttps://doi.org/10.3390/metabo6020017openalex-snapshot
Development of Database Assisted Structure Identification (DASI) Methods for Nontargeted Metabolomics
inferred← citeshttps://doi.org/10.48550/arxiv.1706.01825openalex-snapshot
Parallel and Distributed Thompson Sampling for Large-scale Accelerated Exploration of Chemical Space
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Latent Molecular Optimization for Targeted Therapeutic Design
inferred← citeshttps://doi.org/10.48550/arxiv.2011.13042openalex-snapshot
RetroGNN: Approximating Retrosynthesis by Graph Neural Networks for De Novo Drug Design
inferred← citeshttps://doi.org/10.48550/arxiv.2012.11522openalex-snapshot
Barking up the right tree: an approach to search over molecule synthesis DAGs
inferred← citeshttps://doi.org/10.48550/arxiv.2108.10307openalex-snapshot
C5T5: Controllable Generation of Organic Molecules with Transformers
inferred← citeshttps://doi.org/10.5204/thesis.eprints.241290openalex-snapshot
Descriptor-guided screening and understanding of 2D substrate supported single atomic CO2RR electrocalysts
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Drug discovery for COVID-19 and related mutations using artificial intelligence
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Additional file 1 of Scalable estimator of the diversity for de novo molecular generation resulting in a more robust QM dataset (OD9) and a more efficient molecular optimization
inferred← citeshttps://doi.org/10.70675/bc3c6c45z38f7z43b9zb1b6z82b1e1107978openalex-snapshot
Analysis of the chemical space of antimalarial compounds by generative topographie mapping
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