yusuke1997/dblp-id-title huggingface dataset:
Accurate Prediction of the Bound Form of the Akt Pleckstrin Homology Domain Using Normal Mode Analysis To Explore Structural Flexibility
The ROBIA Program for Predicting Organic Reactivity
Input/Output Considerations for Large Data Bases
SPECTRa: The Deposition and Validation of Primary Chemistry Research Data in Digital Repositories
SiteMatcher: A Web Server for Structure-Based Drug Design Using Protein-Ligand Interaction Patterns
Conditional Probabilistic Analysis for Prediction of the Activity Landscape and Relative Compound Activities
Harvesting Chemical Information from the Internet Using a Distributed Approach: ChemXtreme
Machine Learning Directed Optimization of Classical Molecular Modeling Force Fields
A Bibliometric Study on Chemical Information and Computer Sciences Focusing on Literature of JCICS
Recent Developments in Amber Biomolecular Simulations
MitoTarget Modeling Using ANN-Classification Models Based on Fractal SEM Nano-Descriptors: Carbon Nanotubes as Mitochondrial F0F1-ATPase Inhibitors
A concise connection table based on systematic nomenclatural terms
Developing and Assessing Nonbonded Dummy Models of Magnesium Ion with Different Hydration Free Energy References
Cooperative Ionic Coordination Governs Dopamine Transporter Dynamics and Substrate Translocation: Mechanistic Insights from Molecular Simulations
A Simple and Readily Integratable Approach to Toxicity Prediction
Hydrogen Bonding Parameters for QSAR: Comparison of Indicator Variables, Hydrogen Bond Counts, Molecular Orbital and Other Parameters
Fully Flexible Molecular Alignment Enables Accurate Ligand Structure Modeling
PSCG-Net: A Multiscale Crystal Graph Neural Network for Accelerated Materials Discovery
William Joseph Wiswesser
In Silico Analysis of the Thermodynamic Stability Changes of Psychrophilic and Mesophilic alpha-Amylases upon Exhaustive Single-Site Mutations
Coulomb and Overlap Self-Similarities: A Comparative Selectivity Analysis of Structure-Function Relationships for Auxin-like Molecules
Similarity concepts for the planning of organic reactions and syntheses
Deep Learning-Based Conformal Prediction of Toxicity
Comparative Dynamics and Functional Mechanisms of the CYP17A1 Tunnels Regulated by Ligand Binding
Comparison of Nine Programs Predicting p K a Values of Pharmaceutical Substances
There's more to a polymer than just its build
Are Deep Learning Structural Models Sufficiently Accurate for Virtual Screening? Application of Docking Algorithms to AlphaFold2 Predicted Structures
SAF: Smart Aggregation Framework for Revealing Atoms Importance Rank and Improving Prediction Rates in Drug Discovery
Balancing Representativeness Against Diversity using Optimizable K-Dissimilarity and Hierarchical Clustering
Sequential Contrastive and Deep Learning Models to Identify Selective Butyrylcholinesterase Inhibitors
PASS Biological Activity Spectrum Predictions in the Enhanced Open NCI Database Browser
Activation and Hydroxylation Mechanism of Aromatic C-H and C-F of 3-Fluoro-l-tyrosine Catalyzed by the Heme-Dependent Tyrosine Hydroxylase
Enhanced Chemical Reaction Mining through Combined Model Adaptation and Prompt Engineering
Targeted Protein Degradation: Advances, Challenges, and Prospects for Computational Methods
Molecular Insights into the Covalent Binding of Zoxamide to the β-Tubulin of Botrytis cinerea
The Evaluation of an Automatically Indexed, Machine-Readable Chemical Reactions File
Hashing Algorithms and Data Structures for Rapid Searches of Fingerprint Vectors
Corrections to "Development of a Novel Fingerprint for Chemical Reactions and Its Application to Large-Scale Reaction Classification and Similarity"
Assessing the Confidence Level of Public Domain Compound Activity Data and the Impact of Alternative Potency Measurements on SAR Analysis
Roles of Noncovalent Interactions in Phosphoester Hydrolysis Catalyzed by Binuclear (Fe(III)-Zn(II)) Metal Complexes
On the Number of Benzenoid Hydrocarbons
De Novo Structure-Based Drug Design Using Deep Learning
Machine Learning-Based Prediction of Drug-Induced Hepatotoxicity: An OvA-QSTR Approach
ContactAngleCalculator: An Automated, Parametrized, and Flexible Code for Contact Angle Estimation in Visual Molecular Dynamics
GalaxyWater-wKGB: Prediction of Water Positions on Protein Structure Using wKGB Statistical Potential
XGraphBoost: Extracting Graph Neural Network-Based Features for a Better Prediction of Molecular Properties
Theoretical Analysis of Activity Cliffs among Benzofuranone-Class Pim1 Inhibitors Using the Fragment Molecular Orbital Method with Molecular Mechanics Poisson-Boltzmann Surface Area (FMO+MM-PBSA) Approach
Modeling Anesthetic Binding Sites within the Glycine Alpha One Receptor Based on Prokaryotic Ion Channel Templates: The Problem with TM4
CLAffinity: A Software Tool for Identification of Optimum Ligand Affinity for Competition-Based Primary Screens
Mass Spectral Classifiers for Supporting Systematic Structure Elucidation
Empirically Fitted Parameters for Calculating p K a Values with Small Deviations from Experiments Using a Simple Computational Strategy
Instrument Monitoring, Data Sharing, and Archiving Using Common Instrument Middleware Architecture (CIMA)
Classification of Potential Endocrine Disrupters on the Basis of Molecular Structure Using a Nonlinear Modeling Method
Engineering a Histone Reader Protein by Combining Directed Evolution, Sequencing, and Neural Network Based Ordinal Regression
Structure-Based Design and Screen of Novel Inhibitors for Class II 3-Hydroxy-3-methylglutaryl Coenzyme A Reductase from Streptococcus Pneumoniae
Computational method to obtain the F matrix for an arbitrary molecular force field and the B matrix for any molecular structure
Small-Molecule Interferon Inducers. Toward the Comprehension of the Molecular Determinants through Ligand-Based Approaches
SMD-Based Interaction-Energy Fingerprints Can Predict Accurately the Dissociation Rate Constants of HIV-1 Protease Inhibitors
Visualization of Molecular Fingerprints
Modeling Kinetics and Thermodynamics of Guest Encapsulation into the [M4L6]12- Supramolecular Organometallic Cage
Benchmarking Active Learning Protocols for Ligand-Binding Affinity Prediction
Pathway-Based Drug Repurposing with DPNetinfer: A Method to Predict Drug-Pathway Associations via Network-Based Approaches
SMILES Pair Encoding: A Data-Driven Substructure Tokenization Algorithm for Deep Learning
Milestones in Chemical Information Science
Internet Software for the Calculation of the Lipophilicity and Aqueous Solubility of Chemical Compounds
TDS DIPPR: an efficient, helpful tool!
Accurate Physics-Based Prediction of Binding Affinities of RNA- and DNA-Targeting Ligands
Novel Potential Small Molecule-MiRNA-Cancer Associations Prediction Model Based on Fingerprint, Sequence, and Clinical Symptoms
Extension and Quantification of the Fries Rule and Its Connection to Aromaticity: Large-Scale Validation by Wave-Function-Based Resonance Analysis
Substructure Search by Means of the Chemical Abstracts Service Chemical Registry II System
Protein-Protein Binding-Sites Prediction by Protein Surface Structure Conservation
Unbiasing Scoring Functions: A New Normalization and Rescoring Strategy
Uncertainty-Aware Deep Learning and Structural Feature Analysis for Reliable Nephrotoxicity Prediction
Directional Δ G Neural Network (DrΔ G -Net): A Modular Neural Network Approach to Binding Free Energy Prediction
Prediction of Gas-Chromatographic Retention Indices Using Topological Descriptors
Identification of Factors Promoting HBV Capsid Self-Assembly by Assembly-Promoting Antivirals
Predictive Study by Molecular Modeling To Promote Specific Probes of Glutamate Receptors, Using Methylated Cyclic Glutamic Acid Derivatives (trans- and cis-ACPD). Comparison with Specific Agonists
An Integrated Computational Analysis of the Structure, Dynamics, and Ligand Binding Interactions of the Human Galectin Network
MatOpt: A Python Package for Nanomaterials Design Using Discrete Optimization
SARS-CoV-2 Variants Are Selecting for Spike Protein Mutations That Increase Protein Stability
Structural Investigation of 5-Hydrazono-5, 6, 7, 8-tetrahydro-2H-1-benzopyran-2-ones and 5, 6, 7, 8-Tetrahydroquinoline-2, 5(1H)-diones
Transition Path Sampling Study of Engineered Enzymes That Catalyze the Morita-Baylis-Hillman Reaction: Why Is Enzyme Design so Difficult?
Predicting circRNA-Disease Associations through Multisource Domain-Aware Embeddings and Feature Projection Networks
Multiple Contact Network Is a Key Determinant to Protein Folding Rates
An Automated Method for Exploring Targeted Substructural Diversity within Sets of Chemical Structures
Quantifying the Benefits of Imputation over QSAR Methods in Toxicology Data Modeling
Docking and MD Simulations of the Interaction of the Tarantula Peptide Psalmotoxin-1 with ASIC1a Channels Using a Homology Model
Graphormer-IR: Graph Transformers Predict Experimental IR Spectra Using Highly Specialized Attention
MD Simulation Investigation on the Binding Process of Smoke-Derived Germination Stimulants to Its Receptor
Triview Molecular Representation Learning Combined with Multitask Optimization for Enhanced Molecular Property Prediction
Density-Based Clustering of Small Peptide Conformations Sampled from a Molecular Dynamics Simulation
ChemNet: A Novel Neural Network Based Method for Graph/Property Mapping
Docking Covalent Inhibitors: A Parameter Free Approach To Pose Prediction and Scoring
Importance of Patents and Information Services to Research Workers
Navigating Chemical Space by Interfacing Generative Artificial Intelligence and Molecular Docking
A FAIR-Compliant Management Solution for Molecular Simulation Trajectories
GHOST: Adjusting the Decision Threshold to Handle Imbalanced Data in Machine Learning
Novel Directions in Free Energy Methods and Applications
SpecTool
TIWMFLP: Two-Tier Interactive Weighted Matrix Factorization and Label Propagation Based on Similarity Matrix Fusion for Drug-Disease Association Prediction
Free Energies and Entropies of Binding Sites Identified by MixMD Cosolvent Simulations
hERG Me Out
3D-e-Chem-VM: Structural Cheminformatics Research Infrastructure in a Freely Available Virtual Machine
Estimating Electron Density Support for Individual Atoms and Molecular Fragments in X-ray Structures
(+/-)-Borneol Reverses Mitoxantrone Resistance against P-Glycoprotein
Information Content in Organic Molecules: Quantification and Statistical Structure via Brownian Processing
Screening ssDNA Aptamers Against Human Vascular Endothelial Factor 165 via Semirational Design
Use of the Complementarity Principle in Docking Procedures: A New Approach for Evaluating the Correctness of Binding Poses
Computational Strategies for Broad Spectrum Venom Phospholipase A 2 Inhibitors
Multiscale Computational Workflow to Determine Stability of Disulfide Bridges in Proteins─Application to IgG Antibodies
Gradient Boosted Machine Learning Model to Predict H 2 , CH 4 , and CO 2 Uptake in Metal-Organic Frameworks Using Experimental Data
Discovery of Low Micromolar Dual Inhibitors for Wild Type and L1196M Mutant of Anaplastic Lymphoma Kinase through Structure-Based Virtual Screening
Thermostability of Salt Bridges versus Hydrophobic Interactions in Proteins Probed by Statistical Potentials
A Novel Logic-Based Approach for Quantitative Toxicology Prediction
Modeling Antibacterial Activity with Machine Learning and Fusion of Chemical Structure Information with Microorganism Metabolic Networks
Improving the Reliability of Molecular String Representations for Generative Chemistry
Improved FlexX Docking Using FlexS-Determined Base Fragment Placement
Correction to Identification of Small-Molecule Inhibitors against Human Leukocyte Antigen-Death Receptor 4 (HLA-DR4) Through a Comprehensive Strategy
Data Sharing in Chemistry: Lessons Learned and a Case for Mandating Structured Reaction Data
Performance of Relative Binding Free Energy Calculations on an Automatically Generated Dataset of Halogen-Deshalogen Matched Molecular Pairs
Validated QSAR Prediction of OH Tropospheric Degradation of VOCs: Splitting into Training-Test Sets and Consensus Modeling
Estimating Absolute Protein-Protein Binding Free Energies by a Super Learner Model
Effects of the Y432S Cancer-Associated Variant on the Reaction Mechanism of Human DNA Polymerase κ
Unsupervised Forward Selection: A Method for Eliminating Redundant Variables
PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Compound Transformations
SeleX-CS: A New Consensus Scoring Algorithm for Hit Discovery and Lead Optimization
Biased Signaling in Mutated Variants of β 2 -Adrenergic Receptor: Insights from Molecular Dynamics Simulations
Molecular Modeling of DNA Cross-linking Analogues Based on the Azinomycin Scaffold
Protonation States of the Catalytic Dyad of β-Secretase (BACE1) in the Presence of Chemically Diverse Inhibitors: A Molecular Docking Study
Phosphorylation at Ser289 Enhances the Oligomerization of Tau Repeat R2
An Orbital-Overlap Complement to Ligand and Binding Site Electrostatic Potential Maps
Evolution of industrial chemical information systems
Alchemical Free Energy Calculations and Isothermal Titration Calorimetry Measurements of Aminoadamantanes Bound to the Closed State of Influenza A/M2TM
Identification of Alternative Binding Sites for Inhibitors of HIV-1 Ribonuclease H Through Comparative Analysis of Virtual Enrichment Studies
Benchmark Sets for Binding Hot Spot Identification in Fragment-Based Ligand Discovery
MTGNN: A Drug-Target-Disease Triplet Association Prediction Model Based on Multimodal Heterogeneous Graph Neural Networks and Direction-Aware Metapaths
Enhancing the Enrichment of Pharmacophore-Based Target Prediction for the Polypharmacological Profiles of Drugs
Identification of Highly Selective Orexin 1 Receptor Antagonists Driven by Structure-Based Design
Solvated Interaction Energy (SIE) for Scoring Protein-Ligand Binding Affinities. 2. Benchmark in the CSAR-2010 Scoring Exercise
Systematic Analysis and Prediction of the Target Space of Bioactive Food Compounds: Filling the Chemobiological Gaps
MM-GB/SA Rescoring of Docking Poses in Structure-Based Lead Optimization
Ranking Reversible Covalent Drugs: From Free Energy Perturbation to Fragment Docking
Stochastic Generator of Chemical Structure, 2. Using Simulated Annealing To Search the Space of Constitutional Isomers
Computational Prediction of ω-Transaminase Specificity by a Combination of Docking and Molecular Dynamics Simulations
Development of Ecom 50 and Retention Index Models for Nontargeted Metabolomics: Identification of 1, 3-Dicyclohexylurea in Human Serum by HPLC/Mass Spectrometry
Roche Integrated Reaction System (RIRS). A New Documentation System for Organic Reactions
Composition: a critical property for chemical and material databases
Between Descriptors and Properties: Understanding the Ligand Efficiency Trends for G Protein-Coupled Receptor and Kinase Structure-Activity Data Sets
Polymer Nomenclature and Structure: A Comparison of Systems Used by CAS, IUPAC, MDL, and DuPont, 4. Stereochemistry, Inorganic, Coordination, Double-Strand, Polysiloxanes, Oligomers, Telomers
Modeling Flexible Pharmacophores with Distance Geometry, Scoring, and Bound Stretching
Structural Determinants for the Membrane Insertion of the Transmembrane Peptide of Hemagglutinin from Influenza Virus
Fast Estimation of the Blood-Brain Barrier Permeability by Pulling a Ligand through a Lipid Membrane
Mapping Analytic Functions Using Neural Networks
Finding Relevant Retrosynthetic Disconnections for Stereocontrolled Reactions
Docking of Noncompetitive Inhibitors into Dengue Virus Type 2 Protease: Understanding the Interactions with Allosteric Binding Sites
BIM Binding Remotely Regulates BAX Activation: Insights from the Free Energy Landscapes
Identifying Human miRNA Target Sites via Learning the Interaction Patterns between miRNA and mRNA Segments
Correlated RNN Framework to Quickly Generate Molecules with Desired Properties for Energetic Materials in the Low Data Regime
Simulation of the 13C Nuclear Magnetic Resonance Spectra of Ribonucleosides Using Multiple Linear Regression Analysis and Neural Networks
Studies on the Metallurgical Patent Literature. II. Case Study on GALVALUME
Structure-Based Discovery of Novel Nonpeptide Inhibitors Targeting SARS-CoV-2 Mpro
QC-GN 2 oMS 2 : a Graph Neural Net for High Resolution Mass Spectra Prediction
Book Reviews: Neutral Computing: An Introduction
Impact of Different Automated Binding Pose Generation Approaches on Relative Binding Free Energy Simulations
LowModeMD - Implicit Low-Mode Velocity Filtering Applied to Conformational Search of Macrocycles and Protein Loops
Ranking Chemical Structures for Drug Discovery: A New Machine Learning Approach
Correction to Understanding the Catalytic Mechanism of Xanthosine Methyltransferase in Caffeine Biosynthesis from QM/MM Molecular Dynamics and Free Energy Simulations
Ligand-Receptor Affinities Computed by an Adapted Linear Interaction Model for Continuum Electrostatics and by Protein Conformational Averaging
Batched Bayesian Optimization by Maximizing the Probability of Including the Optimum
Image Based Liver Toxicity Prediction
Autoencoder-Based Detection of Dynamic Allostery Triggered by Ligand Binding Based on Molecular Dynamics
Computer Software for Risk Assessment
Computer Software Review: Reaxys
The Journals Crisis: Redirecting the Blame
Key Interacting Residues between RBD of SARS-CoV-2 and ACE2 Receptor: Combination of Molecular Dynamics Simulation and Density Functional Calculation
Data Resources for the Computer-Guided Discovery of Bioactive Natural Products
Topological organic chemistry. 3. Graph theory, binary and decimal adjacency matrices, and topological indices of alkanes
Deciphering Molecular Embeddings with Centered Kernel Alignment
scSwinFormer: A Transformer-Based Cell-Type Annotation Method for scRNA-Seq Data Using Smooth Gene Embedding and Global Features
Virtual Screening Studies to Design Potent CDK2-Cyclin A Inhibitors
EXCOGITO, an Extensible Coarse-Graining Toolbox for the Investigation of Biomolecules by Means of Low-Resolution Representations
Potential Energy Function for Fentanyl-Based Opioid Pain Killers
Fast Rescoring Protocols to Improve the Performance of Structure-Based Virtual Screening Performed on Protein-Protein Interfaces
Automated Compatibility Tests of the Molecular Formulas or Structures of Organic Compounds with Their Mass Spectra
Mining for Potent Inhibitors through Artificial Intelligence and Physics: A Unified Methodology for Ligand Based and Structure Based Drug Design
NNP/MM: Accelerating Molecular Dynamics Simulations with Machine Learning Potentials and Molecular Mechanics
Consensus Ranking Approach to Understanding the Underlying Mechanism With QSAR
SEEKR2: Versatile Multiscale Milestoning Utilizing the OpenMM Molecular Dynamics Engine
Quantitative Structure-Property Relationships for the Estimation of Boiling Point and Flash Point Using a Radial Basis Function Neural Network
Biased Complement Diversity Selection for Effective Exploration of Chemical Space in Hit-Finding Campaigns
On-Line Searching-Specialist Required
Property-Unmatched Decoys in Docking Benchmarks
Combined Molecular Orbital and Group Additivity Approach for Modeling Thermochemical Properties: Application to Hydrazides
Mechanisms for the Deamination Reaction of Cytosine with H 2 O/OH - and 2H 2 O/OH - : A Computational Study
Local Electric Fields Dictate Function: The Different Product Selectivities Observed for Fatty Acid Oxidation by Two Deceptively Very Similar P450-Peroxygenases OleT and BSβ
A Graph-Based Toy Model of Chemistry
Application of Artificial Intelligence in Drug-Drug Interactions Prediction: A Review
Perspective Assessment of COX-1 and COX-2 Selectivity of Nonsteroidal Anti-Inflammatory Drugs from Clinical Practice: Use of Genetic Function Approximation
Bioactive Natural Products Identification Using Automation of Molecular Networking Software
Optimizing the Size and Configuration of Combinatorial Libraries
LAMBADA and InflateGRO2: Efficient Membrane Alignment and Insertion of Membrane Proteins for Molecular Dynamics Simulations
Precision in Predicting Protein-Nucleic Acid Complexes: Establishing a Benchmark Data Set and Comparative Metrics
CycPeptMPDB: A Comprehensive Database of Membrane Permeability of Cyclic Peptides
Accurate Conformation Sampling via Protein Structural Diffusion
Correlation of the Molecular Cross-Sectional Area of Organic Monofunctional Compounds with Topological Descriptors
Relationships of Critical Temperatures to Calculated Molecular Properties
Assessment of Binding Affinity via Alchemical Free-Energy Calculations
Test-Time Training Scaling Laws for Chemical Exploration in Drug Design
Data-Driven High-Throughput Prediction of the 3-D Structure of Small Molecules: Review and Progress
Efficient Discovery of Nonlinear Dependencies in a Combinatorial Catalyst Data Set
Molecular Dataset Diversity Indices and Their Applications to Comparison of Chemical Databases and QSAR Analysis
Dynamic Perturbation of the Active Site Determines Reversible Thermal Inactivation in Glycoside Hydrolase Family 12
Computational Evaluation of HIV-1 gp120 Conformations of Soluble Trimeric gp140 Structures as Targets for de Novo Docking of First- and Second-Generation Small-Molecule CD4 Mimics
Computationally Efficient and Accurate Enantioselectivity Modeling by Clusters of Molecular Dynamics Simulations
Toward an Optimal Procedure for PC-ANN Model Building: Prediction of the Carcinogenic Activity of a Large Set of Drugs
Interpretation of Quantitative Structure-Activity Relationship Models: Past, Present, and Future
Enumeration and Classification of Benzenoid Hydrocarbons. 17. Further Developments for Constant-Isomer Series
Indirect Similarity Based Methods for Effective Scaffold-Hopping in Chemical Compounds
Chemical Librarianship: Challenges and Opportunities Edited by Arleen N. Somerville. Haworth Press, Inc.: New York, 1997, 228pp. ISBN 0-7890-0388-0
Comparative Assessment of Computational Methods for Free Energy Calculations of Ionic Hydration
Mapping of Drug-like Chemical Universe with Reduced Complexity Molecular Frameworks
SILVR: Guided Diffusion for Molecule Generation
A Surface-Integral Model for Log P OW
AttenSyn: An Attention-Based Deep Graph Neural Network for Anticancer Synergistic Drug Combination Prediction
Correlation Analyses on Binding Affinity of Sialic Acid Analogues and Anti-Influenza Drugs with Human Neuraminidase Using ab Initio MO Calculations on Their Complex Structures - LERE-QSAR Analysis (IV)
Cholesterol Biases the Conformational Landscape of the Chemokine Receptor CCR3: A MAS SSNMR-Filtered Molecular Dynamics Study
N501Y and K417N Mutations in the Spike Protein of SARS-CoV-2 Alter the Interactions with Both hACE2 and Human-Derived Antibody: A Free Energy of Perturbation Retrospective Study
Molecular Basis for Membrane Selectivity of Antimicrobial Peptide Pleurocidin in the Presence of Different Eukaryotic and Prokaryotic Model Membranes
Augmented Reality for Enhanced Visualization of MOF Adsorbents
Key Binding and Susceptibility of NS3/4A Serine Protease Inhibitors against Hepatitis C Virus
Genetic Algorithms in Molecular Modeling. Edited by James Devillers. Principles of QSAR and Drug Design, Volume 1. Academic Press, Harcourt Brace & Company: New York, 1996, 327 pp, ISBN 0-12-213810-4
A tribute of Michael F. Lynch
Use of Structure-Activity Data To Compare Structure-Based Clustering Methods and Descriptors for Use in Compound Selection
Efficient Corrections for DFT Noncovalent Interactions Based on Ensemble Learning Models
Spectral Moments of the Edge-Adjacency Matrix of Molecular Graphs, 2. Molecules Containing Heteroatoms and QSAR Applications
Alternatives for Epoxides in Graphene Oxide
Similarity ideas in the theory of pericyclic reactivity
Combining Reactive Quantum-Mechanical Molecular-Dynamics Simulations with Mutagenesis, Crystallography, and Enzyme Kinetics to Reveal Plausible Steps of Isocyanide Hydratase Catalysis
CGRtools: Python Library for Molecule, Reaction, and Condensed Graph of Reaction Processing
13C NMR Quantitative Spectrometric Data-Activity Relationship (QSDAR) Models of Steroids Binding the Aromatase Enzyme