yusuke1997/dblp-id-title huggingface dataset:
Toward More Reliable 13 C and 1 H Chemical Shift Prediction: A Systematic Comparison of Neural-Network and Least-Squares Regression Based Approaches
Elaborate Ligand-Based Modeling Coupled with Multiple Linear Regression and k Nearest Neighbor QSAR Analyses Unveiled New Nanomolar mTOR Inhibitors
Artificial Intelligence Must Be Made More Scientific
Adsorption Behaviors of Typical Proteins on BP, GR, and C2N Surfaces
Blinded Predictions and Post Hoc Analysis of the Second Solubility Challenge Data: Exploring Training Data and Feature Set Selection for Machine and Deep Learning Models
How the Strain Origin of Zika Virus NS1 Protein Impacts Its Dynamics and Implications to Their Differential Virulence
Computational Study of the Inhibition of RgpB Gingipain, a Promising Target for the Treatment of Alzheimer's Disease
Phosphorylation Modification Force Field FB18CMAP Improving Conformation Sampling of Phosphoproteins
Publication Speed in Analytical Chemistry Journals
In Silico Evaluation of the Thr58-Associated Conserved Water with KRAS Switch-II Pocket Binders
Structural Basis for Negative Regulation of ABA Signaling by ROP11 GTPase
A Multiscale Model for the Self-Assembly of Coat Proteins in Bacteriophage MS2
Hit Dexter 2.0: Machine-Learning Models for the Prediction of Frequent Hitters
Conformational Analysis and a Crystal Structure of Bupropion, an Antidepressant with Dopamine Reuptake Blocking Activity
Probing the Druggability Limits for Enzymes of the NAD Biosynthetic Network in Glioma
How Reactive are Druggable Cysteines in Protein Kinases?
Hypershape Recognition: A General Framework for Moment-Based Molecular Similarity
Allosteric Activation of RhoA Complexed with p115-RhoGEF Deciphered by Conformational Dynamics
George Vladutz - Obituary
CHARMM Force-Field Parameters for Morphine, Heroin, and Oliceridine, and Conformational Dynamics of Opioid Drugs
Normalizing Molecular Docking Rankings using Virtually Generated Decoys
The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States
Bayesian Interpretation of a Distance Function for Navigating High-Dimensional Descriptor Spaces
Auto3D: Automatic Generation of the Low-Energy 3D Structures with ANI Neural Network Potentials
A Simple and Fast Semiautomatic Procedure for the Atomistic Modeling of Complex DNA Polyhedra
Similarity Searching in Files of Three-Dimensional Chemical Structures: Analysis of the BIOSTER Database Using Two-Dimensional Fingerprints and Molecular Field Descriptors
Issue Editorial Masthead
Holographic Electron Density Shape Theorem and Its Role in Drug Design and Toxicological Risk Assessment
Elucidating Isoniazid Resistance Using Molecular Modeling
Recent Advances in the Modeling of Ionic Liquids Using Artificial Neural Networks
A Simple Method for Aligning Many Protein Sequences
Signal-3L 3.0: Improving Signal Peptide Prediction through Combining Attention Deep Learning with Window-Based Scoring
Loop Grafting between Similar Local Environments for Fc-Silent Antibodies
Improving Enzyme Optimum Temperature Prediction with Resampling Strategies and Ensemble Learning
Anchor-Locker Binding Mechanism of the Coronavirus Spike Protein to Human ACE2: Insights from Computational Analysis
Exploring Chemical and Biological Space of Terpenoids
EVOLVE: A Web Platform for AI-Based Protein Mutation Prediction and Evolutionary Phase Exploration
Edge Adjacency Relationships and Molecular Topographic Descriptors. Definition and QSAR Applications
Use of MACCS within ICI
Coiled-Coils in Phage Display Screening: Insight into Exceptional Selectivity Provided by Molecular Dynamics
Improved Machine Learning Predictions of EC50s Using Uncertainty Estimation from Dose-Response Data
About metrics of bibliometrics
Getting Docking into Shape Using Negative Image-Based Rescoring
Recent Developments and Applications of Modern Density Functional Theory. Theoretical and Computational Chemistry; Volume 4. Edited by J. M. Seminario. Elsevier: Amsterdam, 1996, xxiv + 838 pp. ISBN 0-444-82404-9
Cluster analysis of acrylates to guide sampling for toxicity testing
Machine Learning for Group-Targeted Elution Order Prediction: Substituted Flavones as a Case Study
Discovery of Nirmatrelvir Resistance Mutations in SARS-CoV-2 3CLpro: A Computational-Experimental Approach
The Internet: A Guide for Chemists. Edited by Stephen M. Bachrach. American Chemical Society: Washington, DC, 1996, 344 pp, 0-8412-3223-7
Beyond Rotatable Bond Counts: Capturing 3D Conformational Flexibility in a Single Descriptor
Docking Ligands into Flexible and Solvated Macromolecules. 2. Development and Application of Fitted 1.5 to the Virtual Screening of Potential HCV Polymerase Inhibitors
Representation of Chemical Information in OASIS Centralized 3D Database for Existing Chemicals
Application of Quantitative Artificial Neural Network Analysis to 2D NMR Spectra of Hydrocarbon Mixtures
Chemical Data Mining of the NCI Human Tumor Cell Line Database
Computational Analysis of Activation of Dimerized Epidermal Growth Factor Receptor Kinase Using the String Method and Markov State Model
Evaluating Docking Methods for Prediction of Binding Affinities of Small Molecules to the G Protein βγ Subunits
Dissociation Pathways of the p53 DNA Binding Domain from DNA and Critical Roles of Key Residues Elucidated by dPaCS-MD/MSM
Characterizing Uncertainty in Machine Learning for Chemistry
Wiswesser line notation as a structural summary medium
Prediction of Cellular Toxicity of Halocarbons from Computed Chemodescriptors: A Hierarchical QSAR Approach
Augmenting Polymer Datasets by Iterative Rearrangement
SAMFA: Simplifying Molecular Description for 3D-QSAR
Illuminating the Chemical Space of Untargeted Proteins
Effects of Point Mutations on the Thermal Stability of the NBD1 Domain of hCFTR
Predictive Models for Fast and Effective Profiling of Kinase Inhibitors
On the Value of Using 3D Shape and Electrostatic Similarities in Deep Generative Methods
Evaluation of the Topology Space of DNA-Encoded Libraries
Tautomer Enumeration and Stability Prediction for Virtual Screening on Large Chemical Databases
Influence of the Structural Accuracy of Homology Models on Their Applicability to Docking-Based Virtual Screening: The β2 Adrenergic Receptor as a Case Study
Consensus Superiority of the Pharmacophore-Based Alignment, Over Maximum Common Substructure (MCS): 3D-QSAR Studies on Carbamates as Acetylcholinesterase Inhibitors
The United States' Hazardous Waste Regulatory Program
The Comparative Molecular Surface Analysis (COMSA) - A Nongrid 3D QSAR Method by a Coupled Neural Network and PLS System: Predicting pKa Values of Benzoic and Alkanoic Acids
CoMFA Modeling of Human Catechol O- Methyltransferase Enzyme Kinetics
PyInteraph2 and PyInKnife2 to Analyze Networks in Protein Structural Ensembles
Odd Loop Regions of XenA and XenB Enzymes Modulate Their Interaction with Nitro-explosives Compounds and Provide Structural Support for Their Regioselectivity
Umbrella Sampling Simulations Measure Switch Peptide Binding and Hydrophobic Patch Opening Free Energies in Cardiac Troponin
Computation of Oxidation Potentials of Solvated Nucleobases by Static and Dynamic Multilayer Approaches
y-Randomization and Its Variants in QSPR/QSAR
Kinome-wide Activity Modeling from Diverse Public High-Quality Data Sets
GRadient Adaptive Decomposition (GRAD) Method: Optimized Refinement Along Macrostate Borders in Markov State Models
Correlation between Performance of QM/MM Docking and Simple Classification of Binding Sites
Conformator: A Novel Method for the Generation of Conformer Ensembles
Polymer Nomenclature and Structure: A Comparison of Systems Used by CAS, IUPAC, MDL, and DuPont, 3. Comb/Graft, Cross-Linked, and Dendritic/Hyperconnected/Star Polymers
Dihedral Angle-Based Sampling of Natural Product Polyketide Conformations: Application to Permeability Prediction
Kernel Approach to Molecular Similarity Based on Iterative Graph Similarity
Ligand Identification Scoring Algorithm (LISA)
Stability of Complexes of Aromatic Amides with Bromide Anion: Quantitative Structure-Property Relationships
Solvent Model Benchmark for Molecular Dynamics of Glycosaminoglycans
Extracting Dynamical Correlations and Identifying Key Residues for Allosteric Communication in Proteins by correlationplus
Free Energy Calculations Using the Movable Type Method with Molecular Dynamics Driven Protein-Ligand Sampling
Electron Density Fingerprints (EDprints): Virtual Screening Using Assembled Information of Electron Density
Fragment-Based Lead Discovery and Design
Interaction of Radiopharmaceuticals with Somatostatin Receptor 2 Revealed by Molecular Dynamics Simulations
XenoSite: Accurately Predicting CYP-Mediated Sites of Metabolism with Neural Networks
A Comparison of the Schultz Molecular Topological Index with the Wiener Index
Construction of a Perfectly N-Representable Two-Electron Density Matrix Carrying Full Information on an Interacting System
Periodic Systems of Molecular States from the Boson Group Dynamics of SO(3) × SU(2)s
A New Recursion Relation for the Characteristic Polynomial of a Molecular Graph
Automated Design of Realistic Organometallic Molecules from Fragments
Standardizing and Simplifying Analysis of Peptide Library Data
Comparing Molecular Patterns Using the Example of SMARTS: Applications and Filter Collection Analysis
Allosteric Modulation of Human Hsp90α Conformational Dynamics
Visualization and Interpretation of Support Vector Machine Activity Predictions
Knowledge of Native Protein-Protein Interfaces Is Sufficient To Construct Predictive Models for the Selection of Binding Candidates
Computational Repositioning and Experimental Validation of Approved Drugs for HIF-Prolyl Hydroxylase Inhibition
Revisiting a Receptor-Based Pharmacophore Hypothesis for Human A 2A Adenosine Receptor Antagonists
Quantum-Mechanical QSAR/QSPR Descriptors from Momentum-Space Wave Functions
Single-Step Retrosynthesis Prediction Based on the Identification of Potential Disconnection Sites Using Molecular Substructure Fingerprints
MASP-A Program Predicting Mass Spectra of Combinatorial Libraries
PockDrug: A Model for Predicting Pocket Druggability That Overcomes Pocket Estimation Uncertainties
Identification of a Novel Inhibitor of Dengue Virus Protease through Use of a Virtual Screening Drug Discovery Web Portal
Design and Exploration of Target-Selective Chemical Space Representations
QSPR Prediction of Vapor Pressure from Solely Theoretically-Derived Descriptors
Machine Learning Models for Predicting Molecular UV-Vis Spectra with Quantum Mechanical Properties
Sequence-Dependent Properties of the RNA Duplex
The Establishment of Official Analytical Methodology
Comparing Molecules Generated by MMPDB and REINVENT4 with Ideas from Drug Discovery Design Teams
Starting material oriented retrosynthetic analysis in the LHASA program. 2. Mapping the SM and target structures
Present and Future Prospects for Structural Searching of the Journal and Patent Literature
Computational Chemistry in Structure-Based Solute Carrier Transporter Drug Design: Recent Advances and Future Perspectives
Validation Studies of the Site-Directed Docking Program LibDock
New QSAR Methods Applied to Structure-Activity Mapping and Combinatorial Chemistry
Deciphering the Inhibition Mechanism of under Trial Hsp90 Inhibitors and Their Analogues: A Comparative Molecular Dynamics Simulation
Evaluation of Generalized Born Models for Large Scale Affinity Prediction of Cyclodextrin Host-Guest Complexes
Modeling Robust QSAR, 2. Iterative Variable Elimination Schemes for CoMSA: Application for Modeling Benzoic Acid p K a Values
DEKOIS: Demanding Evaluation Kits for Objective in Silico Screening - A Versatile Tool for Benchmarking Docking Programs and Scoring Functions
Comparative Protein Modeling of 1-Deoxy-D-xylulose-5-phosphate Reductoisomerase Enzyme from Plasmodium f alciparum : A Potential Target for Antimalarial Drug Discovery
A Unified Treatment of Solvent Properties
Interactions between Proteins and the Membrane Surface in Multiscale Modeling of Organic Fouling
Introducing SpaceGA: A Search Tool to Accelerate Large Virtual Screenings of Combinatorial Libraries
Charge Indexes. New Topological Descriptors
The Use of Consensus Scoring in Ligand-Based Virtual Screening
Star-Base: Accessing STAR File Data
Copyright Impacts on Chemical Journals and Data Bases
Topological Organic Chemistry. 8. Graph Theory and Topological Indexes of Heteronuclear Systems
Web Server To Identify Similarity of Amino Acid Motifs to Compounds (SAAMCO)
Homology Modeling and Receptor-Based 3D-QSAR Study of Carbonic Anhydrase IX
Prediction of Glass Transition Temperature (Tg) of Some Compounds in Organic Electroluminescent Devices with Their Molecular Properties
QCODES - Fast Topological Descriptors for Macromolecules
An Efficient Computational Assay for β-Lactam Antibiotic Breakdown by Class A β-Lactamases
The Chemical Abstracts Service Chemical Registry System. I. General Design
A 3D Model of CYP1B1 Explains the Dominant 4-Hydroxylation of Estradiol
PharmTree 2.1
Hydrogen Bond Networks and Hydrophobic Effects in the Amyloid β 30-35 Chain in Water: A Molecular Dynamics Study
Generalized Classification Scheme of Toroidal and Helical Carbon Nanotubes
Modeling aromatic nitration reactions using graph-theoretic transforms
Inexpensive Method for Selecting Receptor Structures for Virtual Screening
Property Map Collective Variable as a Useful Tool for a Force Field Correction
Search Strategies and User Interface
Identification of Conserved Water Sites in Protein Structures for Drug Design
Chemprop: A Machine Learning Package for Chemical Property Prediction
Accelerating Lead Identification by High Throughput Virtual Screening: Prospective Case Studies from the Pharmaceutical Industry
Estimation of Averaged Ranks by a Local Partial Order Model
Substructure systems: concepts and classifications
Property Distributions: Differences between Drugs, Natural Products, and Molecules from Combinatorial Chemistry
Application of 1-Aminocyclohexane Carboxylic Acid to Protein Nanostructure Computer Design
An Integrated Approach to Ligand- and Structure-Based Drug Design: Development and Application to a Series of Serine Protease Inhibitors
Free-Energy Simulations Support a Lipophilic Binding Route for Melatonin Receptors
Development and Use of Hydrophobic Surface Area (HSA) Descriptors for Computer-Assisted Quantitative Structure-Activity and Structure-Property Relationship Studies
Structural and Energetic Analyses of SNPs in Drug Targets and Implications for Drug Therapy
Empirical Method for the Quantification and Localization of Molecular Hydrophobicity
Exploring the pH-Dependent Structure-Dynamics-Function Relationship of Human Renin
Graph-Geometric Invariants for Molecular Structures
Building Chemical Property Models for Energetic Materials from Small Datasets Using a Transfer Learning Approach
Proteins as Sponges: A Statistical Journey along Protein Structure Organization Principles
Docking Ligands into Flexible and Solvated Macromolecules, 1. Development and Validation of FITTED 1.0
Transformer-Based Representation of Organic Molecules for Potential Modeling of Physicochemical Properties
Symmetry Through the Eyes of a Chemist, 2nd ed. By István Hargittai and Magdolna Hargittai. Plenum Press: New York, 1995, 469 + xii pp, ISBN 0-306-44851-3
Monte Carlo studies of the classifications made by nonparametric linear discriminant functions. 2. Effects of nonideal data
Microswitches for the Activation of the Nociceptin Receptor Induced by Cebranopadol: Hints from Microsecond Molecular Dynamics
Structure-Based Identification of Small Molecule Binding Sites Using a Free Energy Model
Accelerated Structural Prediction of Flexible Protein-Ligand Complexes: The SLICE Method
SmilesDrawer: Parsing and Drawing SMILES-Encoded Molecular Structures Using Client-Side JavaScript
Mechanistic Study of Human Glucose Transport Mediated by GLUT1
Computer-Assisted Examination of Chemical Compounds for Structural Similarities
Comparing Cryo-EM Reconstructions and Validating Atomic Model Fit Using Difference Maps
A QSPR Study of O-H Bond Dissociation Energy in Phenols
AAp-MSMD: Amino Acid Preference Mapping on Protein-Protein Interaction Surfaces Using Mixed-Solvent Molecular Dynamics
A database of lipid-phase transition temperatures and enthalpy changes
A Constant Time Algorithm for Estimating the Diversity of Large Chemical Libraries
SMICLR: Contrastive Learning on Multiple Molecular Representations for Semisupervised and Unsupervised Representation Learning
Neural Network Studies, 2. Variable Selection
Identification of Therapeutic Targets for Osteoporosis through Multiomics Integration and the Potential Dual Role of Androgen Receptor Signaling in Its Pathophysiology
DEBFold: Computational Identification of RNA Secondary Structures for Sequences across Structural Families Using Deep Learning
Freedom Space 3.0: ML-Assisted Selection of Synthetically Accessible Small Molecules
Classification of Highly Unbalanced CYP450 Data of Drugs Using Cost Sensitive Machine Learning Techniques
Multiple Interactions of Glucose with the Extra-Membranous Loops of GLUT1 Aid Transport
pywindow: Automated Structural Analysis of Molecular Pores
Method To Assess Packing Quality of Transmembrane α-Helices in Proteins, 2. Validation by "Correct vs Misleading" Test
Novel Insights of Structure-Based Modeling for RNA-Targeted Drug Discovery
Realistic vs. systematic nomenclature
Functional Motions Modulating VanA Ligand Binding Unraveled by Self-Organizing Maps
Comparison Data Sets for Benchmarking QSAR Methodologies in Lead Optimization
Geometry-Aware Protein-Protein Binding Site Prediction Using Geometric Learning and Pretraining Strategies
Quality Matters: Extension of Clusters of Residues with Good Hydrophobic Contacts Stabilize (Hyper)Thermophilic Proteins
A Novel Method to Simulate the Hydrophobic Effect and Its Application to the Ranking of Host/Guest Complexes
Conformational Dynamics and Binding Interactions of SARS-CoV-2 Spike Protein Variants: Omicron, XBB.1.9.2, and EG.5
Ligand-Based Virtual Screening Using Bayesian Networks
Intrinsic Dynamics of the Binding Rail and Its Allosteric Effect in the Class I Histone Deacetylases
Searching for Likeness in a Database of Macromolecular Complexes
Capric Acid and Myristic Acid Permeability Enhancers in Curved Liposome Membranes
NLDock: a Fast Nucleic Acid-Ligand Docking Algorithm for Modeling RNA/DNA-Ligand Complexes
Generating Multistate Conformations of P-type ATPases with a Conditional Diffusion Model
Further development of structure generation in the automated structure elucidation system CHEMICS
Explainable RNA-Small Molecule Binding Affinity Prediction Based on Multiview Enhancement Learning
Robust Fuzzy Principal Component Analysis (FPCA). A Comparative Study Concerning Interaction of Carbon-Hydrogen Bonds with Molybdenum-Oxo Bonds
ACS Committee on Nomenclature: annual report for 1985
AbSet: A Standardized Data Set of Antibody Structures for Machine Learning Applications
Salt Bridge in Ligand-Protein Complexes - Systematic Theoretical and Statistical Investigations
Correction to Automated Chemical Reaction Extraction from Scientific Literature
A Steroids QSAR Approach Based on Approximate Similarity Measurements
Efficient and Accurate Hydration Site Profiling for Enclosed Binding Sites
Flexibility and Cell Permeability of Cyclic Ras-Inhibitor Peptides Revealed by the Coupled Nosé-Hoover Equation
On the Characterization of DNA Primary Sequences by Triplet of Nucleic Acid Bases
Accurate Hit Estimation for Iterative Screening Using Venn-ABERS Predictors
Development of a Hybrid-Resolution Force Field for Peptide Self-Assembly Simulations: Optimizing Peptide-Peptide and Peptide-Solvent Interactions
Robustness and Efficiency of Poisson-Boltzmann Modeling on Graphics Processing Units
How Does Aqueous Choline-O-Sulfate Solution Nullify the Action of Urea in Protein Denaturation?
In Need of Bias Control: Evaluating Chemical Data for Machine Learning in Structure-Based Virtual Screening
Steering Protein-Ligand Docking with Quantitative NMR Chemical Shift Perturbations
Use and Implications of On-Line Information Retrieval for Management
Nonlinear Mapping Networks
Segmentation for Learning Adsorption Patterns and Residence-Time Kinetics on Amorphous Surfaces
Classifying Large Chemical Data Sets: Using A Regularized Potential Function Method
Parametric Sensitivity and Search-Space Characterization Studies of Genetic Algorithms for Computer-Aided Polymer Design
The Szeged Index and an Analogy with the Wiener Index
An Efficient Projection Protocol for Chemical Databases: Singular Value Decomposition Combined with Truncated-Newton Minimization
Atomic Energy Accuracy of Neural Network Potentials: Harnessing Pretraining and Transfer Learning
Pharmacophoric pattern matching in files of three-dimensional chemical structures: Comparison of conformational-searching algorithms for flexible searching
An Algorithmic Computer Graphics Program for Generating Chemical Structure Diagrams
Design and Evaluation of a Molecular Fingerprint Involving the Transformation of Property Descriptor Values into a Binary Classification Scheme
BCL: : Conf: Improved Open-Source Knowledge-Based Conformation Sampling Using the Crystallography Open Database
Molecular Descriptors for Effective Classification of Biologically Active Compounds Based on Principal Component Analysis Identified by a Genetic Algorithm
Combining Ethnopharmacology and Virtual Screening for Lead Structure Discovery: COX-Inhibitors as Application Example
Hands-off Linear Interaction Energy Approach to Binding Mode and Affinity Estimation of Estrogens
Impact of DNA Adduct Size, Number, and Relative Position on the Toxicity of Aromatic Amines: A Molecular Dynamics Case Study of ANdG- and APdG-Containing DNA Duplexes
Bioinformatics: From Nucleic Acids and Proteins to Cell Metabolism. Edited by Dietmar Schomburg, Uta Lessel. GBF Monographs; Volume 18, VCH: Weinheim, Germany, 195 pp, ISBN 3-527-30072-4
Deep Dive into Machine Learning Models for Protein Engineering
Hammett Equation and Generalized Pauling's Electronegativity Equation
Application of Quantitative Structure-Activity Relationship Models of 5-HT 1A Receptor Binding to Virtual Screening Identifies Novel and Potent 5-HT 1A Ligands
Topomers: A Validated Protocol for Their Self-Consistent Generation
Improved Helix and Kink Characterization in Membrane Proteins Allows Evaluation of Kink Sequence Predictors
On Interpretation of Well-Known Topological Indices
Targeting Dynamic Pockets of HIV-1 Protease by Structure-Based Computational Screening for Allosteric Inhibitors
Prediction of Inhibition of the Sodium Ion-Proton Antiporter by Benzoylguanidine Derivatives from Molecular Structure
Chemistry Space Metrics in Diversity Analysis, Library Design, and Compound Selection
Correction to "Sensitivity of the RNA Structure to Ion Conditions as Probed by Molecular Dynamics Simulations of Common Canonical RNA Duplexes"
PhID: An Open-Access Integrated Pharmacology Interactions Database for Drugs, Targets, Diseases, Genes, Side-Effects, and Pathways
Classifying 'Drug-likeness' with Kernel-Based Learning Methods
Neighborhood Behavior of in Silico Structural Spaces with Respect to in Vitro Activity Spaces-A Novel Understanding of the Molecular Similarity Principle in the Context of Multiple Receptor Binding Profiles
A Polarization-Consistent Model for Alcohols to Predict Solvation Free Energies
Computational Chemical Analysis of the Highly Sensitive Detection of Bromate in Ion Chromatography
Unique Ring Families: A Chemically Meaningful Description of Molecular Ring Topologies
Discovery of Novel HIV Entry Inhibitors for the CXCR4 Receptor by Prospective Virtual Screening
Discovery of Power-Laws in Chemical Space
A QSAR Model of PAHs Carcinogenesis Based on Thermodynamic Stabilities of Biactive Sites
Ligand Coordinate Analysis of SC-558 from the Active Site to the Surface of COX-2: A Molecular Dynamics Study
10th ICCS/GCC Conference: 40 Years of Cheminformatics
Model Carbyne vs Ideal and DNA Catenanes
Identification of Descriptors Capturing Compound Class-Specific Features by Mutual Information Analysis
Pocket-Space Maps To Identify Novel Binding-Site Conformations in Proteins
Chemical Abstracts Service's secondary chemical information services