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The role of structure-based ligand design and molecular modelling in drug discovery
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Molecular Mechanics: The Art and Science of Parameterization
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New Approaches to Empirical Force Fields
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Semiempirical Molecular Orbital Methods
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Kombinatorische Synthese und mehrdimensionale NMR‐Spektroskopie: ein Beitrag zum Verständnis von Protein‐Ligand‐Wechselwirkungen
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Computer Simulation of Molecular Dynamics: Methodology, Applications, and Perspectives in Chemistry
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Opportunities for New Chemical Libraries: Unnatural Biopolymers and Diversomers
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The relation between the divergence of sequence and structure in proteins.
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CHARMM : A program for macromolecular energy, minimization, and dynamics calculations
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Validation of the general purpose tripos 5.2 force field
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Applications of simulated annealing to the conformational analysis of flexible molecules
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A comparative study of the simulated‐annealing and Monte Carlo‐with‐minimization approaches to the minimum‐energy structures of polypeptides: [Met]‐enkephalin
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The computer program LUDI: A new method for the de novo design of enzyme inhibitors
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The development of a simple empirical scoring function to estimate the binding constant for a protein-ligand complex of known three-dimensional structure
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Automated molecular design: A new fragment-joining algorithm
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Reviews in Computational Chemistry, Vol. 8
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Does the solid‐state structure of endothelin‐1 provide insights concerning the solution‐state conformational equilibrium?
inferredcites →https://doi.org/10.1016/0959-440x(94)90268-2openalex-snapshot
Structure-based drug design
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Structural Aspects of the Structure–Activity Relationships of Neuroleptics: Principles and Methods
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The protein data bank: A computer-based archival file for macromolecular structures
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Molecular dynamics simulations with experimental restraints
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The development of nuclear magnetic resonance spectroscopy as a technique for protein structure determination
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Calculating log Poct from structures
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Free energy calculations: Applications to chemical and biochemical phenomena
inferredcites →https://doi.org/10.1021/ja00052a076openalex-snapshot
Efficient method for the preparation of peptoids [oligo(N-substituted glycines)] by submonomer solid-phase synthesis
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A new force field for molecular mechanical simulation of nucleic acids and proteins
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Discovery of Nanomolar Ligands for 7-Transmembrane G-Protein-Coupled Receptors from a Diverse N-(Substituted)glycine Peptoid Library
inferredcites →https://doi.org/10.1021/jm00117a001openalex-snapshot
An analysis of current methodologies for conformational searching of complex molecules
inferredcites →https://doi.org/10.1021/jm00155a005openalex-snapshot
A quantitative structure-activity relationship and molecular graphics analysis of hydrophobic effects in the interactions of inhibitors with alcohol dehydrogenase
inferredcites →https://doi.org/10.1023/a:1018977414572openalex-snapshot
Strategies for Indirect Computer-Aided Drug Design
inferredcites →https://doi.org/10.1073/pnas.86.20.8165openalex-snapshot
Searching for pharmacophores in large coordinate data bases and its use in drug design.
inferredcites →https://doi.org/10.1073/pnas.89.20.9367openalex-snapshot
Peptoids: a modular approach to drug discovery.
inferredcites →https://doi.org/10.1126/science.8278812openalex-snapshot
Rational Design of Potent, Bioavailable, Nonpeptide Cyclic Ureas as HIV Protease Inhibitors
inferredcites →https://doi.org/10.1515/iupac.85.0871openalex-snapshot
Hydrophobic Fragmental Constant
inferredcites →https://doi.org/10.2533/chimia.1994.531openalex-snapshot
The Challenge of Preparing and Testing Combinatorial Compound Libraries in the Fast Lane, at the Front End of Drug Development
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
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inferred← citeshttps://doi.org/10.1088/1742-6596/1228/1/012019openalex-snapshot
Systematic approach for enrichment of docking outcome using consensus scoring functions
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Synthesis and Molecular Drug Validations of 1H-Benzo[d]imidazol-2-amine Derivatives: Molecular Docking and its Biological Activities
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2L-PCA: a two-level principal component analyzer for quantitative drug design and its applications
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Explore the Protein Targets of Cinnamomum Zeylanicum's Phytoconstituents Against Pathogenic Staphylococcus Aureus: Gc-Ms Profiling, Molecular Docking, Pharmacophore, and Pathway Reconstruction
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Selection of Suitable Protein Structure from Protein Data Bank: An Important Step in Structure-based Drug Design Studies
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MOLECULAR DOCKING AND PHARMACOKINETIC PREDICTION OF HERBAL DERIVATIVES AS MALTASE-GLUCOAMYLASE INHIBITOR
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In-Silico Drug Design: A revolutionary approach to change the concept of current Drug Discovery Process
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Accurately accelerating drug design workflow
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A novel approach to analyze the association characteristics between post-spliced introns and their corresponding mRNA
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Protein Crystallography: Achievements and Challenges
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In silico prediction of drug molecule from Ipomoea sepiaria against Type 2 diabetes
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