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SPROUT: A program for structure generation
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Automated docking of substrates to proteins by simulated annealing
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Principles of Artificial Intelligence
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The computer program LUDI: A new method for the de novo design of enzyme inhibitors
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Automated site-directed drug design using molecular lattices
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Computer design of potentially bioactive molecules by geometric searching with ALADDIN
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Crystallographic analysis of a complex between human immunodeficiency virus type 1 protease and acetyl-pepstatin at 2.0-A resolution.
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Automatic creation of drug candidate structures based on receptor structure. Starting point for artificial lead generation.
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Toward the semiquantitative estimation of binding constants. Guides for peptide-peptide binding in aqueous solution
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Conformations of cycloheptadecane. A comparison of methods for conformational searching
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Energy functions for peptides and proteins. I. Derivation of a consistent force field including the hydrogen bond from amide crystals
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3D database searching in drug design
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Molecular modeling software and methods for medicinal chemistry
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The hypothetical active site lattice. An approach to modelling active sites from data on inhibitor molecules
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The geometry of the reactive site and of the peptide groups in trypsin, trypsinogen and its complexes with inhibitors
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AREAS, VOLUMES, PACKING, AND PROTEIN STRUCTURE
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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A review of protein-small molecule docking methods
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De novo ligand design with explicit water molecules: an application to bacterial neuraminidase
inferred← citeshttps://doi.org/10.1023/a:1027346709963openalex-snapshot
A new method for estimating the importance of hydrogen-bonding groups in the binding site of a protein
inferred← citeshttps://doi.org/10.1038/382604a0openalex-snapshot
De novo design of structure-directing agents for the synthesis of microporous solids
inferred← citeshttps://doi.org/10.1038/nature11691openalex-snapshot
Automated design of ligands to polypharmacological profiles
inferred← citeshttps://doi.org/10.1038/nrd1799openalex-snapshot
Computer-based de novo design of drug-like molecules
inferred← citeshttps://doi.org/10.1038/nrmicro2349openalex-snapshot
Structure-based discovery of antibacterial drugs
inferred← citeshttps://doi.org/10.1038/s44386-025-00031-4openalex-snapshot
Navigating structure-based drug discovery with emerging innovations in physics- and knowledge-based approaches
inferred← citeshttps://doi.org/10.1039/9781788010139-00281openalex-snapshot
Application of Molecular Modelling to Speed-up the Lead Discovery Process
inferred← citeshttps://doi.org/10.1039/d2md00049kopenalex-snapshot
De novo design of type II topoisomerase inhibitors as potential antimicrobial agents targeting a novel binding region
inferred← citeshttps://doi.org/10.1039/d5cs00053jopenalex-snapshot
Accelerating battery innovation: AI-powered molecular discovery
inferred← citeshttps://doi.org/10.1042/bst20180202openalex-snapshot
Protein structure and computational drug discovery
inferred← citeshttps://doi.org/10.1080/17460441.2019.1615435openalex-snapshot
Approaching Target Selectivity by De Novo Drug Design
inferred← citeshttps://doi.org/10.1081/rrs-100107923openalex-snapshot
THE FUNDAMENTALS OF PHARMACOPHORE MODELING IN COMBINATORIAL CHEMISTRY*
inferred← citeshttps://doi.org/10.1111/j.1582-4934.2008.00665.xopenalex-snapshot
Docking, virtual high throughput screening and in silico fragment‐based drug design
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2008.00672.xopenalex-snapshot
Concept of Combinatorial De Novo Design of Drug‐like Molecules by Particle Swarm Optimization
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2008.00761.xopenalex-snapshot
AutoGrow: A Novel Algorithm for Protein Inhibitor Design
inferred← citeshttps://doi.org/10.1146/annurev-matsci-070214-020823openalex-snapshot
What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery
inferred← citeshttps://doi.org/10.1146/annurev.pharmtox.37.1.71openalex-snapshot
STRUCTURE-BASED DRUG DESIGN:Computational Advances
inferred← citeshttps://doi.org/10.1186/s13321-016-0126-6openalex-snapshot
A graph-based approach to construct target-focused libraries for virtual screening
inferred← citeshttps://doi.org/10.1201/b19853-3openalex-snapshot
Software and Web Resources for Computer-Aided Molecular Modeling and Drug Discovery
inferred← citeshttps://doi.org/10.1517/17460441.2010.497534openalex-snapshot
De novodesign: balancing novelty and confined chemical space
inferred← citeshttps://doi.org/10.1524/zpch.1996.197.part_1_2.037openalex-snapshot
Towards Rational Design of Solid Acid Catalysts
inferred← citeshttps://doi.org/10.1529/biophysj.104.043612openalex-snapshot
Knowledge-Based Elastic Potentials for Docking Drugs or Proteins with Nucleic Acids
inferred← citeshttps://doi.org/10.21203/rs.3.rs-2213551/v1openalex-snapshot
Chemical Annotation Score – A novel distance metric with application in de novo design
inferred← citeshttps://doi.org/10.2174/138161212799436386openalex-snapshot
From Laptop to Benchtop to Bedside: Structure-based Drug Design on Protein Targets
inferred← citeshttps://doi.org/10.2174/156802610790232305openalex-snapshot
Computational Approaches for Fragment-Based and De Novo Design
inferred← citeshttps://doi.org/10.2174/1570180816666190703152659openalex-snapshot
Lead Molecules as Novel Aromatase Inhibitors: In Silico De Novo Designing and Binding Affinity Studies
inferred← citeshttps://doi.org/10.2210/pdb6f8j/pdbopenalex-snapshot
Crystal Structure of E. coli GyraseB 24kDa in complex with 6-[(ethylcarbamoyl)amino]-4-(1H-pyrazol-1-yl)-N-(pyridin-3-yl)pyridine-3-carboxamide
inferred← citeshttps://doi.org/10.2751/jcac.16.15openalex-snapshot
A Mini-review on Chemoinformatics Approaches for Drug Discovery
inferred← citeshttps://doi.org/10.31979/etd.tdcj-km57openalex-snapshot
Development of a structure-based drug design module for a bioengineering lab
inferred← citeshttps://doi.org/10.32657/10220/47354openalex-snapshot
Accurately accelerating drug design workflow
inferred← citeshttps://doi.org/10.33774/chemrxiv-2021-290nhopenalex-snapshot
De Novo Design of Type II Topoisomerase Inhibitors as Potential Antimicrobial Agents Targeting a Novel Binding Region
inferred← citeshttps://doi.org/10.33774/chemrxiv-2021-290nh-v2openalex-snapshot
De Novo Design of Type II Topoisomerase Inhibitors as Potential Antimicrobial Agents Targeting a Novel Binding Region
inferred← citeshttps://doi.org/10.33774/chemrxiv-2021-xmcgropenalex-snapshot
From Fragment to Lead: A Structure-Guided Approach Towards a Selective FGFR2 Inhibitor
inferred← citeshttps://doi.org/10.3389/fchem.2022.1012507openalex-snapshot
Optimizing interactions to protein binding sites by integrating docking-scoring strategies into generative AI methods
inferred← citeshttps://doi.org/10.3389/fneur.2015.00197openalex-snapshot
A Role for Fragment-Based Drug Design in Developing Novel Lead Compounds for Central Nervous System Targets
inferred← citeshttps://doi.org/10.3390/jof4030081openalex-snapshot
Identification of Antifungal Targets Based on Computer Modeling
inferred← citeshttps://doi.org/10.3390/molecules181113487openalex-snapshot
Template-Based de Novo Design for Type II Kinase Inhibitors and Its Extended Application to Acetylcholinesterase Inhibitors
inferred← citeshttps://doi.org/10.3390/molecules24030378openalex-snapshot
Approaches to the Structure-Based Design of Antivirulence Drugs: Therapeutics for the Post-Antibiotic Era
inferred← citeshttps://doi.org/10.3390/ph4050758openalex-snapshot
Prediction of Positions of Active Compounds Makes It Possible To Increase Activity in Fragment-Based Drug Development
inferred← citeshttps://doi.org/10.3934/biophy.2016.1.171openalex-snapshot
Integral membrane pyrophosphatases: a novel drug target for human pathogens?
inferred← citeshttps://doi.org/10.4155/9781909453012openalex-snapshot
In Silico Drug Discovery and Design
inferred← citeshttps://doi.org/10.4155/ebo.13.335openalex-snapshot
Computational fragment-based drug design
inferred← citeshttps://doi.org/10.63028/10067/2051650151162165141openalex-snapshot
Computational design of synthesizable molecules by imitating reference chemistry
inferred← citeshttps://doi.org/10.70675/1a4f06f0zdfa4z41efza87az70239c45c50copenalex-snapshot
Conception d'un logiciel pour la recherche de nouvelles molécules bioactives
inferred← citeshttps://doi.org/10.70675/d040b5b4zd926z4f6ez9870z7af586f801abopenalex-snapshot
Deep generative neural networks for novelty generation : a foundational framework, metrics and experiments
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