yusuke1997/dblp-id-title huggingface dataset:
Iterative Solvers for Empirical Partial Atomic Charges: Breaking the Curse of Cubic Numerical Complexity
Protein-Ligand-Based Pharmacophores: Generation and Utility Assessment in Computational Ligand Profiling
Docking Studies on Isoform-Specific Inhibition of Phosphoinositide-3-Kinases
Conserved Hydration Sites in Pin1 Reveal a Distinctive Water Recognition Motif in Proteins
To Design Scalable Free Energy Perturbation Networks, Optimal Is Not Enough
Water Network Perturbation in Ligand Binding: Adenosine A 2A Antagonists as a Case Study
Critically Assessing the Predictive Power of QSAR Models for Human Liver Microsomal Stability
Normal Boiling Points of 1, -Alkanedinitriles: The Highest Increment in a Homologous Series
SAR-Guided Scoring Function and Mutational Validation Reveal the Binding Mode of CGS-8216 at the α1+/γ2- Benzodiazepine Site
Boiling Points of Halogenated Aliphatic Compounds: A Quantitative Structure-Property Relationship for Prediction and Validation
toxFlow: A Web-Based Application for Read-Across Toxicity Prediction Using Omics and Physicochemical Data
Temperature-Dependent Density and Viscosity Prediction for Hydrocarbons: Machine Learning and Molecular Dynamics Simulations
Early Aggregation Mechanism of SOD1 28-38 Based on Force Field Parameter of 5-Cyano-Tryptophan
Lipid Composition Is Critical for Accurate Membrane Permeability Prediction of Cyclic Peptides by Molecular Dynamics Simulations
Virtual Screening Approach for the Identification of Hydroxamic Acids as Novel Human Ecto-5′-Nucleotidase Inhibitors
Improved ADME Prediction by Multitask Pretraining on Predicted Data: Insights from the ASAP-Polaris-OpenADMET Blind Challenge
PPI-CoAttNet: A Web Server for Protein-Protein Interaction Tasks Using a Coattention Model
FusionESP: Improved Enzyme-Substrate Pair Prediction by Fusing Protein and Chemical Knowledge
From Structure Diagrams to Visual Chemical Patterns
Author name processing at Chemical Abstracts Service: name matching by using nonunique bibliographic identifiers
Expanded Interaction Fingerprint Method for Analyzing Ligand Binding Modes in Docking and Structure-Based Drug Design
INPADOC: A Computerized Patent Documentation System
Development of CAOCI and its use in ICI plant protection division
Reaction planning: prediction of new organic reactions
Discovery of Trypanosoma cruzi Carbonic Anhydrase Inhibitors by a Combination of Ligand- and Structure-Based Virtual Screening
Glycan Substructure Mining Tool: An Updated and Convenient Method Focused on Gut and Pathogenic Microbiota for Glycan Research
xDeep-AcPEP: Deep Learning Method for Anticancer Peptide Activity Prediction Based on Convolutional Neural Network and Multitask Learning
Heats of Adsorption of Hydrocarbons on Zeolite Surfaces: A Mathematical Approach
Large Model Era: Deep Learning in Osteoporosis Drug Discovery
On a Graph Theoretical Characterization of Cis/Trans Isomers
A Diagnosis-Based Siamese Network for Fault Detection Through Transfer Learning
Geometry-Based versus Small-Molecule Tracking Method for Tunnel Identification: Benefits and Pitfalls
The Lazy Life of Lipid-Linked Oligosaccharides in All Life Domains
EndNote Plus: Enhanced Reference Database and Bibliography Maker
TOSAR-A System for the Structural Formula-Like Representation of Concept Connections in Chemical Publications
Parallelizing a Molecular Dynamics Algorithm on a Multiprocessor Workstation Using OpenMP
Topological Structure of the Configuration Space and the Separation of Spin and Spatial Variables for N-Electron Systems
Neural Network Based Chemical Structure Indexing
The role of toroidal and cylindrical chemical bonding manifolds in coinage metal and mercury clusters
Current Assessment of Docking into GPCR Crystal Structures and Homology Models: Successes, Challenges, and Guidelines
Discovering Dually Active Anti-cancer Compounds with a Hybrid AI-structure-based Approach
CommonNNClustering─A Python Package for Generic Common-Nearest-Neighbor Clustering
Dissecting the Molecular Mechanism of Colistin Resistance in mcr-1 Bacteria
Visualization and Substructure Retrieval Tools in the MOGADOC Database (Molecular Gasphase Documentation)
EndNote X (and XI) for Windows
Accounting for Target Flexibility and Water Molecules by Docking to Ensembles of Target Structures: The HCV NS5B Palm Site I Inhibitors Case Study
CSMILES: A Compact, Human-Readable SMILES Extension for Conformations
Intracellular Pocket Conformations Determine Signaling Efficacy through the μ Opioid Receptor
A Temperature-Dependent Quantum Mechanical/Neural Net Model for Vapor Pressure
Escherichia coli versus Pseudomonas aeruginosa Deacetylase LpxC Inhibitors Selectivity: Surface and Cavity-Depth-Based Analysis
Molecular Recognition in a Diverse Set of Protein-Ligand Interactions Studied with Molecular Dynamics Simulations and End-Point Free Energy Calculations
AI-Driven Drug Discovery for Rare Diseases
conSSert: Consensus SVM Model for Accurate Prediction of Ordered Secondary Structure
CSAR Benchmark of Flexible MedusaDock in Affinity Prediction and Nativelike Binding Pose Selection
ROSHAMBO: Open-Source Molecular Alignment and 3D Similarity Scoring
Structure-Activity Relationships for The Anti-HIV Activity of Flavonoids
Rational Computational Workflow for Structure-Guided Discovery of a Novel USP7 Inhibitor
Epithelial-Mesenchymal Transition Related Score Functions as a Predictive Tool for Immunotherapy and Candidate Drugs in Glioma
Structural Model for Recruitment of RIT1 to the LZTR1 E3 Ligase: Evidences from an Integrated Computational Approach
Converting chemical names to formulas: A second expert problem
SpecSolv-An Innovation at Work
Automated Information Extraction and Structure-Activity Relationship Analysis of Cytochrome P450 Substrates
Is the Dominance of Even Carbon Atom Molecules Odd?
Exhaustive de novo Design of Low-Molecular-Weight Fragments Against the ATP-Binding Site of DNA-Gyrase
Role of theory in chemical information systems
Beware of Simple Methods for Structure-Based Virtual Screening: The Critical Importance of Broader Comparisons
Multivariate Analysis of Near-Infrared Spectra Using the G-Programming Language
Correction to Insights to the Binding of a Selective Adenosine A3 Receptor Antagonist using Molecular Dynamic Simulations, MM-PBSA and MM-GBSA Free Energy Calculations, and Mutagenesis
Are There Differences between Launched Drugs, Clinical Candidates, and Commercially Available Compounds?
Bibliometric Analysis of Chinese Research on Cyclization, MALDI-TOF, and Antibiotics
Mathematics of Periodic Tables for Benzenoid Hydrocarbons
Molecular Dynamics Simulations Reveal Conformational Determinants of the Dynamic Association between α-Synuclein and Membranes
A Maximum-Likelihood Approach to Force-Field Calibration
GPU Accelerated Chemical Similarity Calculation for Compound Library Comparison
Long-Range Effects of a Peripheral Mutation on the Enzymatic Activity of Cytochrome P450 1A2
Computer storage and retrieval of generic chemical structures in patents. 15. Generation of topological fragment descriptors from nontopological representations of generic structure components
MELLODDY: Cross-pharma Federated Learning at Unprecedented Scale Unlocks Benefits in QSAR without Compromising Proprietary Information
Counterexamples in Chemical Ring Perception
From NMR to AI: Fusing 1 H and 13 C Representations for Enhanced QSPR Modeling
Advancing Women in Chemistry
Chemical Space Mimicry for Drug Discovery
CPA: Constrained partitioning algorithm for initial assignment of protein proton resonances from MQF-COSY
Chemotext: A Publicly Available Web Server for Mining Drug-Target-Disease Relationships in PubMed
Novel Method for the Evaluation of 3D Conformation Generators
Interconnecting Flexibility, Structural Communication, and Function in RhoGEF Oncoproteins
Alignment-Free Antimicrobial Peptide Predictors: Improving Performance by a Thorough Analysis of the Largest Available Data Set
Neural network approach to structural feature recognition from infrared spectra
A novel definition of the Wiener index for trees
Peculiarities of chemical information from a theoretical viewpoint
Derivation of the principle of smallest set of smallest rings from Euler's polyhedron equation and a simplified technique for finding this set
Validation of Structural Proposals by Substructure Analysis and 13C NMR Chemical Shift Prediction
Kinase-Targeted Library Design through the Application of the PharmPrint Methodology
DeepBLI: A Transferable Multichannel Model for Detecting β-Lactamase-Inhibitor Interaction
Algebraic Kekulé Structures of Benzenoid Hydrocarbons
Structure-Based Approaches to Improve Selectivity: CDK2-GSK3beta Binding Site Analysis
FDPSM: Feature-Driven Prediction Modeling of Pathogenic Synonymous Mutations
CoMFA and Docking Studies on Glycogen Phosphorylase a Inhibitors as Antidiabetic Agents
BCL: : MolAlign: Three-Dimensional Small Molecule Alignment for Pharmacophore Mapping
Multilinear Regression and Comparative Molecular Field Analysis (CoMFA) of Azo Dye-Fiber Affinities. 2. Inclusion of Solution-Phase Molecular Orbital Descriptors
Experimental Probing and Molecular Dynamics Simulation of the Molecular Recognition of DNA Duplexes by the Flavonoid Luteolin
Correction to Alignment-Free Antimicrobial Peptide Predictors: Improving Performance by a Thorough Analysis of the Largest Available Data Set
Un-Plot-It Automated Digitizing System
Computational and Experimental Characterization of NF023, A Candidate Anticancer Compound Inhibiting cIAP2/TRAF2 Assembly
Chemicisl Abstracts Stereochemical Nomenclature of Organic Substances in the Ninth Collective Period (1972-1976)
User-oriented approach to a computerized organic reaction catalog
DockoMatic 2.0: High Throughput Inverse Virtual Screening and Homology Modeling
The Influence of Different Structure Representations on the Clustering of an RNA Nucleotides Data Set
SFCscore RF : A Random Forest-Based Scoring Function for Improved Affinity Prediction of Protein-Ligand Complexes
Density Functional Theory Characterization and Descriptive Analysis of Cisplatin and Related Compounds
Identifying Relevant Molecular Descriptors Related to Carcinogenic Activity of Polycyclic Aromatic Hydrocarbons (PAHs) Using Pattern Recognition Methods
Analysis of the reactivity of single bonds in aliphatic molecules by statistical and pattern recognition methods
The Need for Continuing Blinded Pose- and Activity Prediction Benchmarks
The Impact of Side-Chain Packing on Protein Docking Refinement
Tunneling and Nonadiabatic Effects on a Proton-Coupled Electron Transfer Model for the Qo Site in Cytochrome bc1
Spatial and Temporal Resolution of the Oxygen-Independent Photoinduced DNA Interstrand Cross-Linking by a Nitroimidazole Derivative
Statistically Based Reduced Representation of Amino Acid Side Chains
PSIQUE: Protein Secondary Structure Identification on the Basis of Quaternions and Electronic Structure Calculations
Evaluation of Pseudomonas aeruginosa Deacetylase LpxC Inhibitory Activity of Dual PDE4-TNFα Inhibitors: A Multiscreening Approach
Pred-AHCP: Robust Feature Selection-Enabled Sequence-Specific Prediction of Anti-Hepatitis C Peptides via Machine Learning
Root Mean Square Deviation Probability Analysis of Molecular Dynamics Trajectories on DNA
Modeling Charge Flux by Interpolating Atomic Partial Charges
A Supervised Molecular Dynamics Approach to Unbiased Ligand-Protein Unbinding
Comparing Fingerprints for Ligand-Based Virtual Screening: A Fast and Scalable Approach for Unbiased Evaluation
SmartGraph API: Programmatic Knowledge Mining in Network-Pharmacology Setting
ALLM-Ab: Active Learning-Driven Antibody Optimization Using Fine-Tuned Protein Language Models
Snooker: A Structure-Based Pharmacophore Generation Tool Applied to Class A GPCRs
RPBP: Deep Retrosynthesis Reaction Prediction Based on Byproducts
Normal Mode Analysis of Trp RNA Binding Attenuation Protein: Structure and Collective Motions
Gex2SGen: Designing Drug-like Molecules from Desired Gene Expression Signatures
Patents and Information
Deep Neural Nets as a Method for Quantitative Structure-Activity Relationships
Multitask Deep Neural Networks for Ames Mutagenicity Prediction
Symantec Norton Utilities 2.0 for Windows 95
Computational Study of Driving Forces in ATSP, PDIQ, and P53 Peptide Binding: C═O···C═O Tetrel Bonding Interactions at Work
ProtChat: An AI Multi-Agent for Automated Protein Analysis Leveraging GPT-4 and Protein Language Model
Erratum for "In Silico Target Predictions: Defining a Benchmarking Data Set and Comparison of Performance of the Multiclass Naı̈ve Bayes and Parzen-Rosenblatt Window"
Spectral Moments of the Edge Adjacency Matrix in Molecular Graphs, 1. Definition and Applications to the Prediction of Physical Properties of Alkanes
Extreme Gradient Boosting as a Method for Quantitative Structure-Activity Relationships
Predicting Ligand Binding Modes from Neural Networks Trained on Protein-Ligand Interaction Fingerprints
Effect of Spacer Length Modification of the Cationic Side Chain on the Energetics of Antimicrobial Peptide Binding to Membrane-Mimetic Bilayers
Predicting Protein-Ligand Docking Structure with Graph Neural Network
Capturing Chemical Structure Information in a Relational Database System: The Chemical Software Component Approach
Rigorous Free Energy Simulations in Virtual Screening
Physics-Informed Generative Model for Drug-like Molecule Conformers
Selecting Screening Candidates for Kinase and G Protein-Coupled Receptor Targets Using Neural Networks
Anion Pathways in the NarK Nitrate/Nitrite Exchanger
Delta Chem: A New Geometric Approach of Porosity for Symmetric Porous Materials
2D Depiction of Fragment Hierarchies
Structure Elucidation from 2D NMR Spectra Using the StrucEluc Expert System: Detection and Removal of Contradictions in the Data
Artificial Intelligence in Chemistry: Current Trends and Future Directions
Chemical Similarity Using Geometric Atom Pair Descriptors
In Silico QT and APD Prolongation Assay for Early Screening of Drug-Induced Proarrhythmic Risk
Active Learning of Atomic Size Gas/Solid Potential Energy Surfaces via Physics Aware Models
DszA Catalyzes C-S Bond Cleavage through N 5 -Hydroperoxyl Formation
Comparing Supervised Learning and Rigorous Approach for Predicting Protein Stability upon Point Mutations in Difficult Targets
Enhancement of Ordinal CoMFA by Ridge Logistic Partial Least Squares
Recent Progress in Modeling and Simulation of Biomolecular Crowding and Condensation Inside Cells
Molecular Insights into the Calcium Binding in Troponin C through a Molecular Dynamics Study
ADME Evaluation in Drug Discovery. 5. Correlation of Caco-2 Permeation with Simple Molecular Properties
Drug Discovery Maps, a Machine Learning Model That Visualizes and Predicts Kinome-Inhibitor Interaction Landscapes
3D Spatial Learning for Adsorption Energy Prediction in Multi-Temporal Solution Systems: The MTSS Data Set and a GCN-Based Network
Computational Analysis of Human OGA Structure in Complex with PUGNAc and NAG-Thiazoline Derivatives
BICePs v2.0: Software for Ensemble Reweighting Using Bayesian Inference of Conformational Populations
Generating Protein Folding Trajectories Using Contact-Map-Driven Directed Walks
Laboratory Automation
Characterization of the Chemical Space of Known and Readily Obtainable Natural Products
Metabolic-Related Gene Prognostic Index for Predicting Prognosis, Immunotherapy Response, and Candidate Drugs in Ovarian Cancer
Screening for New Antidepressant Leads of Multiple Activities by Support Vector Machines
Decoding Protein Stabilization: Impact on Aggregation, Solubility, and Unfolding Mechanisms
Ligand and Structure-Based Classification Models for Prediction of P-Glycoprotein Inhibitors
Metabolic Pathway Predictions for Metabolomics: A Molecular Structure Matching Approach
Modeling of numerical atomic electron density data with analytical functions
Making Sense of Large-Scale Kinase Inhibitor Bioactivity Data Sets: A Comparative and Integrative Analysis
Peptide Inhibitors of Viral Assembly: A Novel Route to Broad-Spectrum Antivirals
Expert System Assisted Pharmacophore Identification
Generation, Validation, and Utilization of a Three-Dimensional Pharmacophore Model for EP3 Antagonists
Atomic Walk Counts of Negative Order
Development of Quantitative Structure-Property Relationship Models for Early ADME Evaluation in Drug Discovery. 2. Blood-Brain Barrier Penetration
Insight into the Role of Active Site Protonation States and Water Molecules in the Catalytic Inhibition of DPP4 by Vildagliptin
Comprehensive Evaluation of 10 Docking Programs on a Diverse Set of Protein-Cyclic Peptide Complexes
Understanding Ligand Binding Selectivity in a Prototypical GPCR Family
Experimental-Computational Study of Carbon Nanotube Effects on Mitochondrial Respiration: In Silico Nano-QSPR Machine Learning Models Based on New Raman Spectra Transform with Markov-Shannon Entropy Invariants
Conformal Regression for Quantitative Structure-Activity Relationship Modeling - Quantifying Prediction Uncertainty
Measuring CAMD Technique Performance, 2. How "Druglike" Are Drugs? Implications of Random Test Set Selection Exemplified Using Druglikeness Classification Models
New Developments of EDISFAR Programs. Experimental Design in QSAR Practice
Molecular Dynamics Integration Time Step Dependence of the Split Integration Symplectic Method on System Density
Wiswesser Line Notation Processing at Chemical Abstracts Service
A Compact and Efficient File Structure for Searching Large Generic-Keyed Databases. An Application to Mass Spectral Data
admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties
A Method for Automated Molecular Optimization Applied to Ames Mutagenicity Data
The Chemical Reactions Documentation Service: ten years on
Molecular Dynamics Simulations of CXCL-8 and Its Interactions with a Receptor Peptide, Heparin Fragments, and Sulfated Linked Cyclitols
Comprehensive and Automated Linear Interaction Energy Based Binding-Affinity Prediction for Multifarious Cytochrome P450 Aromatase Inhibitors
On Characterization of Molecular Shapes
Toward Reconstruction of Trees by Using Graph Invariants
NMRShiftDB-Constructing a Free Chemical Information System with Open-Source Components
Rationalizing Tight Ligand Binding through Cooperative Interaction Networks
AVP-HNCL: Innovative Contrastive Learning with a Queue-Based Negative Sampling Strategy for Dual-Phase Antiviral Peptide Prediction
Investigation of MM-PBSA Rescoring of Docking Poses
Dynamics and Interplay of the Binding Pockets in the Glycine Receptor
Information requirements for chemists in the pharmaceutical industry
VSViewer3D: A Tool for Interactive Data Mining of Three-Dimensional Virtual Screening Data
Design, Synthesis, and Biological Evaluation of Chroman Derivatives as PD-1/PD-L1 Antagonists
Exhaustive generation of structural isomers for a given empirical formula-a new algorithm
Computational Chemistry Network Services and User Interfacing. 2
Selection of patents for the Chemical Abstracts Service data base
Quantitative Structure-Price Relationship (QS$R) Modeling and the Development of Economically Feasible Drug Discovery Projects
Influence of Varying Training Set Composition and Size on Support Vector Machine-Based Prediction of Active Compounds
MS25: Materials Science-Focused Benchmark Data Set for Machine Learning Interatomic Potentials
HydroNanoConstruct: A Web Application for Digital Construction, Crystal Growth Investigation, and Atomistic Descriptor Calculation of Hydrated Metal Oxide Nanoparticles Powered by the EosCloud Platform
Molecular Docking as a Promising Predictive Model for Silver Nanoparticle-Mediated Inhibition of Cytochrome P450 Enzymes
Theoretical Investigation of the Structural Characteristics in the Active State of Akt1 Kinase
SIENA: Efficient Compilation of Selective Protein Binding Site Ensembles
A Cluster-Based Strategy for Assessing the Overlap between Large Chemical Libraries and Its Application to a Recent Acquisition
Synergistic Binding of ATP and Nucleic Acids Necessitates UPF1's ATPase Functional Cycle
Chemical Space Mapping and Structure-Activity Analysis of the ChEMBL Antiviral Compound Set
Improving Protein-Ligand Docking Results with High-Throughput Molecular Dynamics Simulations
Development and use of numeric databases for properties of metastable chemical species in solution
Identification of Novel CD39 Inhibitors Based on Virtual Screening and Enzymatic Assays
Thermodynamic Characterization of Hydration Sites from Integral Equation-Derived Free Energy Densities: Application to Protein Binding Sites and Ligand Series
Estimation of the Liquid Viscosity of Organic Compounds with a Quantitative Structure-Property Model
MiniMuDS: A New Optimizer using Knowledge-Based Potentials Improves Scoring of Docking Solutions
Multilevel Fusion Graph Neural Network for Molecule Property Prediction
Solubility Challenge: Can You Predict Solubilities of 32 Molecules Using a Database of 100 Reliable Measurements?
Isomerization Pathways of a Mismatched Base Pair of A:8OG in Free Duplex DNA
Comparison of Taboo Search Methods for Atomic Cluster Global Optimization with a Basin-Hopping Algorithm
Understanding the Differences of Danusertib's Residence Time in Aurora Kinases A/B: Dissociation Paths and Key Residues Identified using Conventional and Enhanced Molecular Dynamics Simulations
Virtual Screening Discovery of New Acetylcholinesterase Inhibitors Issued from CERMN Chemical Library
"In-House Likeness": Comparison of Large Compound Collections Using Artificial Neural Networks
Carbon-13 NMR assignments of the bases in oligodeoxynucleotides: an automated procedure using Bayesian statistics
Predicting Rate Constants of Hydroxyl Radical Reactions with Alkanes Using Machine Learning
How Hard Is Mechanism Elucidation in Catalysis? Combinatorial Analysis of C1 Chemistry
Design of molecules from quantitative structure-activity relationship models. 3. Role of higher order path counts: Path 3
SABRE: Ligand/Structure-Based Virtual Screening Approach Using Consensus Molecular-Shape Pattern Recognition
Kinetics-Based State Definitions for Discrete Binding Conformations of T4 L99A in MD via Markov State Modeling
Challenging Complexity with Simplicity: Rethinking the Role of Single-Step Models in Computer-Aided Synthesis Planning
Cyclophilin A Inhibition: Targeting Transition-State-Bound Enzyme Conformations for Structure-Based Drug Design
Perimeter Topology of Benzenoid Polycyclic Hydrocarbons
ProSelection: A Novel Algorithm to Select Proper Protein Structure Subsets for in Silico Target Identification and Drug Discovery Research
Conformational Analysis of TMC114, a Novel HIV-1 Protease Inhibitor
Collaborative Annotation of 3D Crystallographic Models
Binding Thermodynamics and Interaction Patterns of Inhibitor-Major Urinary Protein-I Binding from Extensive Free-Energy Calculations: Benchmarking AMBER Force Fields
Quantum-Chemical Study on the Bioactive Conformation of Epothilones
Exploration of 3D Activity Cliffs on the Basis of Compound Binding Modes and Comparison of 2D and 3D Cliffs
Meta Learning for Low-Resource Molecular Optimization
Extraction of CYP Chemical Interactions from Biomedical Literature Using Natural Language Processing Methods
Target-Specific Prediction of Ligand Affinity with Structure-Based Interaction Fingerprints
Data Shaving: A Focused Screening Approach
SurfPB: A GPU-Accelerated Electrostatic Calculation and Visualization Tool for Biomolecules
Planarity or Nonplanarity: Modulating Guanidine Derivatives as α2-Adrenoceptors Ligands
Automated Resonance Assignment of Proteins Using Heteronuclear 3D NMR, 1. Backbone Spin Systems Extraction and Creation of Polypeptides
ZINClick v.18: Expanding Chemical Space of 1, 2, 3-Triazoles
MMM-QSAR Recognition of Ribonucleases without Alignment: Comparison with an HMM Model and Isolation from Schizosaccharomyces pombe , Prediction, and Experimental Assay of a New Sequence
Transfer Learned Designer Polymers For Organic Solar Cells
Determination of Topo-Geometrical Equivalence Classes of Atoms
Balancing Data on Deep Learning-Based Proteochemometric Activity Classification
Kinematic Reconstruction of Cyclic Peptides and Protein Backbones from Partial Data
Automating the Analysis of Substrate Reactivity through Environment Interaction Mapping