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Probing the Bioactivity-Relevant Chemical Space of Robust Reactions and Common Molecular Building Blocks
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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A Planning Strategy for Diversity‐Oriented Synthesis
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Factors Determining the Selection of Organic Reactions by Medicinal Chemists and the Use of These Reactions in Arrays (Small Focused Libraries)
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DNA‐Encoded Chemical Libraries: A Tool for Drug Discovery and for Chemical Biology
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Isolation of a Small‐Molecule Inhibitor of the Antiapoptotic Protein Bcl‐xL from a DNA‐Encoded Chemical Library
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Biology-inspired synthesis of compound libraries
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Discovery and development of flecainide
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Discovery of diphenyl amine based sodium channel blockers, effective against hNav1.2
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Molecular features of the prazosin molecule required for activation of Transport-P
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Discovery of spirocyclic secondary amine-derived tertiary ureas as highly potent, selective and bioavailable soluble epoxide hydrolase inhibitors
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Enhancements of screening collections to address areas of unmet medical need: an industry perspective
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Discovery of TNF Inhibitors from a DNA-Encoded Chemical Library based on Diels-Alder Cycloaddition
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Drug Discovery with DNA-Encoded Chemical Libraries
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Molecular Complexity and Its Impact on the Probability of Finding Leads for Drug Discovery
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Mining for Bioactive Scaffolds with Scaffold Networks: Improved Compound Set Enrichment from Primary Screening Data
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Scaffold Diversity of Exemplified Medicinal Chemistry Space
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A Collection of Robust Organic Synthesis Reactions for In Silico Molecule Design
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The Scaffold Tree − Visualization of the Scaffold Universe by Hierarchical Scaffold Classification
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Quest for the Rings. In Silico Exploration of Ring Universe To Identify Novel Bioactive Heteroaromatic Scaffolds
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Macrocycles Are Great Cycles: Applications, Opportunities, and Challenges of Synthetic Macrocycles in Drug Discovery
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The Medicinal Chemist’s Toolbox: An Analysis of Reactions Used in the Pursuit of Drug Candidates
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Escape from Flatland: Increasing Saturation as an Approach to Improving Clinical Success
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The Properties of Known Drugs. 1. Molecular Frameworks
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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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Design, synthesis and selection of DNA-encoded small-molecule libraries
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Grand Challenge Commentary: Accessing new chemical space for 'undruggable' targets
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The exploration of macrocycles for drug discovery — an underexploited structural class
inferredcites →https://doi.org/10.1039/c1cs15076fopenalex-snapshot
Small-molecule discovery from DNA-encoded chemical libraries
inferredcites →https://doi.org/10.1073/pnas.1012741107openalex-snapshot
Small molecules of different origins have distinct distributions of structural complexity that correlate with protein-binding profiles
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DrugBank 3.0: a comprehensive resource for 'Omics' research on drugs
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Atomic Interactions and Profile of Small Molecules Disrupting Protein–Protein Interfaces: the TIMBAL Database
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Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions
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Amitriptyline v. the rest: still the leading antidepressant after 40 years of randomised controlled trials
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Atomic Analysis of Protein-Protein Interfaces with Known Inhibitors: The 2P2I Database
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Principles, implementation, and application of biology-oriented synthesis (BIOS)
inferredcites →https://doi.org/10.2174/092986709789712862openalex-snapshot
Chemogenomic Strategies to Expand the Bioactive Chemical Space
inferredcites →https://doi.org/10.4155/fmc.11.15openalex-snapshot
Recent Trends and Observations in the Design of High-Quality Screening Collections
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Elements for the Development of Strategies for Compound Library Enhancement
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Exploring Virtual Scaffold Spaces
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Reaction‐Driven De Novo Design: a Keystone for Automated Design of Target Family‐Oriented Libraries
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Wirkstoffe nach Zahlen: reaktionsbasierter De‐novo‐Entwurf von potenten und selektiven Leitstrukturen für die Krebsforschung
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Von komplexen Naturstoffen zu synthetisch leicht zugänglichen Mimetika mithilfe von computergestütztem De‐novo‐Design
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Drugs by Numbers: Reaction‐Driven De Novo Design of Potent and Selective Anticancer Leads
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From Complex Natural Products to Simple Synthetic Mimetics by Computational De Novo Design
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Pharmacophore Alignment Search Tool (PhAST): Significance Assessment of Chemical Similarity
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In Silico Screening
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Designing novel building blocks is an overlooked strategy to improve compound quality
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NAOMInext – Synthetically feasible fragment growing in a structure-based design context
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Synthesis and studies on gem-fluorinated 2-azabicyclo[n.1.0]alkanes
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Combining Cloud-Based Free-Energy Calculations, Synthetically Aware Enumerations, and Goal-Directed Generative Machine Learning for Rapid Large-Scale Chemical Exploration and Optimization
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A Close-up Look at the Chemical Space of Commercially Available Building Blocks for Medicinal Chemistry
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SCUBIDOO: A Large yet Screenable and Easily Searchable Database of Computationally Created Chemical Compounds Optimized toward High Likelihood of Synthetic Tractability
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Integration of Ligand and Structure Based Approaches for CSAR-2014
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Multistep Reaction Based De Novo Drug Design: Generating Synthetically Feasible Design Ideas
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Customizable Generation of Synthetically Accessible, Local Chemical Subspaces
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Virtual Compound Libraries in Computer-Assisted Drug Discovery
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What is in Our Kit? An Analysis of Building Blocks Used in Medicinal Chemistry Parallel Libraries
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De Novo Design at the Edge of Chaos
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Combining Molecular Scaffolds from FDA Approved Drugs: Application to Drug Discovery
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Binding-Site Compatible Fragment Growing Applied to the Design of β2-Adrenergic Receptor Ligands
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The Chosen Few: Parallel Library Reaction Methodologies for Drug Discovery
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Chemical Space Expansion of Bromodomain Ligands Guided by in Silico Virtual Couplings (AutoCouple)
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CROSS: An Efficient Workflow for Reaction-Driven Rescaffolding and Side-Chain Optimization Using Robust Chemical Reactions and Available Reagents
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SAVI, in silico generation of billions of easily synthesizable compounds through expert-system type rules
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De novo design and optimization of Aurora A kinase inhibitors
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Druggable chemical space and enumerative combinatorics
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Systems Biology Approaches to a Rational Drug Discovery Paradigm
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Synthetically Accessible Virtual Inventory (SAVI)
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Synthetically Accessible Virtual Inventory (SAVI)
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A close-up look at the chemical space of commercially available building blocks for medicinal chemistry
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Significance Estimation For Sequence-Based Chemical Similarity Searching (PhAST) And Application To AuroraA Kinase Inhibitors
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