yusuke1997/dblp-id-title huggingface dataset:
The Reliability of Total Citation Rankings
On the Thermal Stability of O6-Methylguanine-DNA Methyltransferase from Archaeon Pyrococcus kodakaraensis by Molecular Dynamics Simulations
Quantum-Embedded Graph Neural Network Architecture for Molecular Property Prediction
An Efficient Implementation of Distance-Based Diversity Measures Based on k-d Trees
rdScaffoldNetwork: The Scaffold Network Implementation in RDKit
Comparison of Nonbinary Similarity Coefficients for Similarity Searching, Clustering and Compound Selection
Extraction of chemical reaction information from primary journal text using computational linguistics techniques. 2. Semantic phase
A Multiscale Wavelet Data Treatment for Reliable Localization of Inflection Points for Analytical Purposes
Development of a New Scoring Function for Virtual Screening: APBScore
Modified Electrostatic Complementary Score Function and Its Application Boundary Exploration in Drug Design
An Improved Approximation to the Estimation of the Critical F Values in Best Subset Regression
Physics-Embedded Machine Learning Model for Phase Equilibrium Prediction in Multicomponent Systems
A New Approach To Predict the Biological Activity of Molecules Based on Similarity of Their Interaction Fields and the log P and log D Values: Application to Auxins
International Sharing of the Production and Distribution of Chemical Information Services
Adaptive Configuring of Radial Basis Function Network by Hybrid Particle Swarm Algorithm for QSAR Studies of Organic Compounds
Application of Machine Learning To Improve the Results of High-Throughput Docking Against the HIV-1 Protease
Chemometric Analysis of Ligand Receptor Complementarity: Identifying Complementary Ligands Based on Receptor Information (CoLiBRI)
A Guided Monte Carlo Search Algorithm for Global Optimization of Multidimensional Functions
Pragmatic Approaches to Using Computational Methods To Predict Xenobiotic Metabolism
Parallel Tempering of Dark Matter from the Ebola Virus Proteome: Comparison of CHARMM36m and CHARMM22 Force Fields with Implicit Solvent
An Efficient Metadynamics-Based Protocol To Model the Binding Affinity and the Transition State Ensemble of G-Protein-Coupled Receptor Ligands
On Characterization of Cyclic Structures
Drug Analogs from Fragment-Based Long Short-Term Memory Generative Neural Networks
Prediction of n-Octanol/Water Partition Coefficients from PHYSPROP Database Using Artificial Neural Networks and E-State Indices
Scaffold-Based Analytics: Enabling Hit-to-Lead Decisions by Visualizing Chemical Series Linked across Large Datasets
Separating Drugs from Nondrugs: A Statistical Approach Using Atom Pair Distributions
Computational Modeling of a Binding Conformation of the Intermediate L-Histidinal to Histidinol Dehydrogenase
Prospective Validation of Machine Learning Algorithms for Absorption, Distribution, Metabolism, and Excretion Prediction: An Industrial Perspective
Binding Kinetics versus Affinities in BRD4 Inhibition
Scoring Ensembles of Docked Protein: Ligand Interactions for Virtual Lead Optimization
Addendum to BiKi Life Sciences: A New Suite for Molecular Dynamics and Related Methods in Drug Discovery
Natural Products Repository of Costa Rica (NAPRORE-CR): An Open-Access Database
Overview of the NAS/NRC Conference on Large Data Bases
Mapping Protein Conformational Landscapes from Crystallographic Drug Fragment Screens
Mechanistic Insights into the Allosteric Inhibition of Androgen Receptors by Binding Function 3 Antagonists from an Integrated Molecular Modeling Study
Knodle: A Support Vector Machines-Based Automatic Perception of Organic Molecules from 3D Coordinates
PoSSuM v.3: A Major Expansion of the PoSSuM Database for Finding Similar Binding Sites of Proteins
Predicting Fluorescence Emission Wavelengths and Quantum Yields via Machine Learning
Molecular Dynamics Simulation of the LOV2 Domain from Adiantum capillus-veneris
S···O and S···N Sulfur Bonding Interactions in Protein-Ligand Complexes: Empirical Considerations and Scoring Function
Relational Expressions in STAR File Dictionaries
Unrevealing the Proteolytic Activity of RgpB Gingipain from Computational Simulations
Do Not Hesitate to Use Tversky - and Other Hints for Successful Active Analogue Searches with Feature Count Descriptors
On the Possibility of Detecting Low Barrier Hydrogen Bonds with Kinetic Measurements
Probing the Structures of Leishmanial Farnesyl Pyrophosphate Synthases: Homology Modeling and Docking Studies
Extended Metadynamics Protocol for Binding/Unbinding Free Energies of Peptide Ligands to Class A G-Protein-Coupled Receptors
Genetic Algorithms in Conformational Analysis
Use of Artificial Neural Networks in a QSAR Study of Anti-HIV Activity for a Large Group of HEPT Derivatives
PhyCysID: Plant Cystatin Protein Prediction by an Artificial Intelligence Approach
Scores of Extended Connectivity Fingerprint as Descriptors in QSPR Study of Melting Point and Aqueous Solubility
Effect of Flattened Structures of Molecules and Materials on Machine Learning Model Training
Substructure Search with Queries of Varying Specificity
Development of a new data format to allow the study of structural diversity and ligand behavior in transition metal coordination complexes retrieved from the Cambridge Structural Database
On-line searching: costly or cost effective? A marketing perspective
Group Contribution and Machine Learning Approaches to Predict Abraham Solute Parameters, Solvation Free Energy, and Solvation Enthalpy
CHEMLEARN: microcomputer-based training for CHEMLINE, an alternative to formal classroom training
Spline-Fitting with a Genetic Algorithm: A Method for Developing Classification Structure-Activity Relationships
Revised Basin-Hopping Monte Carlo Algorithm for Structure Optimization of Clusters and Nanoparticles
Structural Interpretation of the Topological Index. 2. The Molecular Connectivity Index, the Kappa Index, and the Atom-type E-State Index
Selection of In Silico Drug Screening Results by Using Universal Active Probes (UAPs)
Status and future developments of reaction databases and online retrieval systems
Users' Reactions to a Corporate-Designed Current-Awareness Bulletin
3D-QSAR and Docking Studies of Selective GSK-3beta Inhibitors. Comparison with a Thieno[2, 3- b ]pyrrolizinone Derivative, a New Potential Lead for GSK-3beta Ligands
General Protocol for the Accurate Prediction of Molecular 13C/1H NMR Chemical Shifts via Machine Learning Augmented DFT
A Comparative Analysis of Data Synthesis Techniques to Improve Classification Accuracy of Raman Spectroscopy Data
Automated Drawing of Structural Molecular Formulas under Constraints
ORDerly: Data Sets and Benchmarks for Chemical Reaction Data
Prediction of Ultraviolet Spectral Absorbance Using Quantitative Structure-Property Relationships
SHAFTS: A Hybrid Approach for 3D Molecular Similarity Calculation. 1. Method and Assessment of Virtual Screening
Use of Surface Charges from DFT Calculations To Predict Intestinal Absorption
A Machine Learning Method for RNA-Small Molecule Binding Preference Prediction
Molecular Graph Augmentation with Rings and Functional Groups
Structural Unit Analysis Identifies Lead Series and Facilitates Scaffold Hopping in Combinatorial Chemistry
Chemical Database Mining through Entropy-Based Molecular Similarity Assessment of Randomly Generated Structural Fragment Populations
Interfacial Dynamics and Growth Modes of β 2 -Microglobulin Dimers
Book Review of Google: The Digital Gutenberg
Computer Generation of Vertex Degree Sets for Chemical Graphs from Number of Vertices and Rings
From Determinants of RUNX1/ETO Tetramerization to Small-Molecule Protein-Protein Interaction Inhibitors Targeting Acute Myeloid Leukemia
Normalized Protein-Ligand Distance Likelihood Score for End-to-End Blind Docking and Virtual Screening
A Principal Component Analysis-Integrated Machine Learning Approach for Predicting Gas-Phase VUV/UV Absorption Spectra of Molecular Compounds
Virtual Screening Expands the Non-Natural Amino Acid Palette for Peptide Optimization
A Genetic Algorithmic Approach to Determine the Structure of Li-Al Layered Double Hydroxides
Small-Molecule Conformer Generators: Evaluation of Traditional Methods and AI Models on High-Quality Data Sets
Carbon-Centered Hydrogen Bonds in Proteins
Modified Connectivity Indices and Their Application to QSPR Study
Revisiting the Relationship Between Correlation Coefficient, Confidence Level, and Sample Size
Exploring the Substrate-Assisted Dehydration of Chorismate Catalyzed by Dehydratase MqnA from QM/MM Calculations: The Role of Pocket Residues and the Hydrolysis Mechanism of N17D Mutant
Ligand-Based Discovery of a New Scaffold for Allosteric Modulation of the μ-Opioid Receptor
A Machine Learning Approach to Weighting Schemes in the Data Fusion of Similarity Coefficients
Machine Learning for Silver Nanoparticle Electron Transfer Property Prediction
Multiscale In Silico Study of the Mechanism of Activation of the RtcB Ligase by the PTP1B Phosphatase
Assessing the feasibility of obtaining product ingredient data from publicly available sources
Enhancing Hit Discovery in Virtual Screening through Absolute Protein-Ligand Binding Free-Energy Calculations
3DGEN: A system for exhaustive 3D molecular design proceeding from molecular topology
Keywords vs Index Terms (Reply to Dr. Russell J. Rowlett, Jr.)
Systematically Scrutinizing the Impact of Substitution Sites on Thermostability and Detergent Tolerance for Bacillus subtilis Lipase A
Structural Biology in the Multi-Omics Era
Prediction of Ligand-Receptor Binding Thermodynamics by Free Energy Force Field (FEFF) 3D-QSAR Analysis: Application to a Set of Peptidometic Renin Inhibitors
Operation of an international data center: Canadian Scientific Numeric Database Service
Assessing the Binding Mode of a Splicing Modulator Stimulating Pre-mRNA Binding to the Plastic U2AF2 Splicing Factor
Local Protein Structure Refinement via Molecular Dynamics Simulations with locPREFMD
2D Mapping by Kohonen Networks of the Air Quality Data From a Large City
A Self-Consistent Approach to Rotamer and Protonation State Assignments (RAPA): Moving Beyond Single Protein Configurations
CSEARCH: a computer program for identification of organic compounds and fully automated assignment of carbon-13 nuclear magnetic resonance spectra
Machine Learning-Boosted Docking Enables the Efficient Structure-Based Virtual Screening of Giga-Scale Enumerated Chemical Libraries
Similarity searching in REACCS. A new tool for the synthetic chemist
AABBA Graph Kernel: Atom-Atom, Bond-Bond, and Bond-Atom Autocorrelations for Machine Learning
Generating Fullerenes at Random
Decoding BCL6 Inhibitors: Computational Insights into the Impact of Water Networks on Potency
Correction to "Molecular Structure Refinement Based on Residual Dipolar Couplings: A Comparison of the Molecular Rotational-Sampling Method with the Alignment-Tensor Approach"
From Activity Cliffs to Activity Ridges: Informative Data Structures for SAR Analysis
The Dynamic Environment. By Leonard J. Soltzberg, University Science Books: Sausalito, CA, 1996, 209 pp, ISBN 0-935702-38-5, Includes: Consider a Spherical Cow. A Course in Environmental Problem Solving. By John Harte. University Science Books: Sausalito, CA, 1988, 283 pp, ISBN 0-935702-58-X
In Silico Prediction of Oral Acute Rodent Toxicity Using Consensus Machine Learning
Comparison of Combinatorial Fragment Spaces and Its Application to Ultralarge Make-on-Demand Compound Catalogs
KnoMol: A Knowledge-Enhanced Graph Transformer for Molecular Property Prediction
TopIso3D Viewer : Enhancing Topological Analysis through 3D Isosurfaces
Structural Validation by the G -Factor Properly Regulates Boost Potentials Imposed in Conformational Sampling of Proteins
Deriving Static Atomic Multipoles from the Electrostatic Potential
Implementation of the Cahn-Ingold-Prelog System for Stereochemical Perception in the LHASA Program
ChemBioSim: Enhancing Conformal Prediction of In Vivo Toxicity by Use of Predicted Bioactivities
MeCOM: A Method for Comparing Three-Dimensional Metalloenzyme Active Sites
BiasNet: A Model to Predict Ligand Bias Toward GPCR Signaling
Combining Chemodescriptors and Biodescriptors in Quantitative Structure-Activity Relationship Modeling
Design of Virtual Libraries of Umami-Tasting Molecules
Ring perception. A new algorithm for directly finding the smallest set of smallest rings from a connection table
Development of a Minimal Kinase Ensemble Receptor (MKER) for Surrogate AutoShim
Variable Neighborhood Search for Extremal Graphs. 10. Comparison of Irregularity Indices for Chemical Trees
Analysis of Tetrahedral Carbon in QSAR Studies. A Case Study Using 3-Hydroxy-3-methylglutaryl-Coenzyme A Reductase Inhibitors
Theoretical Prediction of the Abraham Hydrogen Bond Acidity and Basicity Factors from a Reaction Field Method
Sulfoglycodendron Antivirals with Scalable Architectures and Activities
Introducing the Consensus Modeling Concept in Genetic Algorithms: Application to Interpretable Discriminant Analysis
Collaborative Profile-QSAR: A Natural Platform for Building Collaborative Models among Competing Companies
Parameter Optimization for Interaction between C-Terminal Domains of HIV-1 Capsid Protein
Development and Validation of a Novel Variable Selection Technique with Application to Multidimensional Quantitative Structure-Activity Relationship Studies
Development of a Method for Evaluating Drug-Likeness and Ease of Synthesis Using a Data Set in Which Compounds Are Assigned Scores Based on Chemists' Intuition
Improvements in Cost-Effectiveness in On-Line Searching. II. File Structrue, Searchable Fields, and Software Contributions to Cost-Effectiveness in Searching Commercial Data Bases for U.S. Patents
ProPairs: A Data Set for Protein-Protein Docking
On Finding Nonisomorphic Connected Subgraphs and Distinct Molecular Substructures
Finding Druggable Sites in Proteins Using TACTICS
Gating-Enhanced Hierarchical Structure Learning in Hyperbolic Space and Multi-scale Neighbor Topology Learning in Euclidean Space for Prediction of Microbe-Drug Associations
Molecular Structure Refinement Based on Residual Dipolar Couplings: A Comparison of the Molecular Rotational-Sampling Method with the Alignment-Tensor Approach
Predicting Biotransformation Potential from Molecular Structure
PV LOO -Based Training Set Selection Improves the External Predictability of QSAR/QSPR Models
Identification of Novel Potential Antibiotics against Staphylococcus Using Structure-Based Drug Screening Targeting Dihydrofolate Reductase
Spectral Theory of Graphs in Chemistry. 1. Projection Operators and Canonical Numeration of Graph Vertices
Prospective Exploration of Synthetically Feasible, Medicinally Relevant Chemical Space
Modeling Oral Rat Chronic Toxicity
Systematic chemical nomenclatures in the computer age
QM/MM Study of Human Transketolase: Thiamine Diphosphate Activation Mechanism and Complete Catalytic Cycle
Chemical Abstracts as a Resource for Health and Safety-Related Chemical Information
Improving Machine Learning Classification Predictions through SHAP and Features Analysis Interpretation
Molecular Generation with Reduced Labeling through Constraint Architecture
Discovery of P2Y 2 Receptor Antagonist Scaffolds through Virtual High-Throughput Screening
Similarity Searching in Files of Three-Dimensional Chemical Structures: Flexible Field-Based Searching of Molecular Electrostatic Potentials
β-Amyloid and Neprilysin Computational Studies Identify Critical Residues Implicated in Binding Specificity
Introduction to Theoretical Organic Chemistry and Molecular Modeling. William B. Smith. VCH: New York, 1996, 192 pp, ISBN 1-56081-937-5
QSAR Based on Multiple Linear Regression and PLS Methods for the Anti-HIV Activity of a Large Group of HEPT Derivatives
Molecular Docking and Competitive Binding Study Discovered Different Binding Modes of Microsomal Prostaglandin E Synthase-1 Inhibitors
Mechanistic Insights into Roseoflavin Synthesis by N , N -8-Demethyl-8-aminoriboflavin Dimethyltransferase (RosA): Molecular Dynamics Simulations and Residue Conservation Analysis
From AI-Driven Sequence Generation to Molecular Simulation: A Comprehensive Framework for Antimicrobial Peptide Discovery
In Memory of Maurizio Botta: His Contribution to the Development of Computer-Aided Drug Design
Evolutionary Programming Applied to the Development of Quantitative Structure-Activity Relationships and Quantitative Structure-Property Relationships
Unveiling Medin Folding and Dimerization Dynamics and Conformations via Atomistic Discrete Molecular Dynamics Simulations
Benchmarking Electronic Structure Methods for Accurate Fixed-Charge Electrostatic Models
Molecular Mechanism of T-2 Toxin-Induced Cerebral Edema by Aquaporin-4 Blocking and Permeation
Text Influenced Molecular Indexing (TIMI): A Literature Database Mining Approach that Handles Text and Chemistry
Correct Bond Order Assignment in a Molecular Framework Using Integer Linear Programming with Application to Molecules Where Only Non-Hydrogen Atom Coordinates Are Available
Iterative Screening Methods for Identification of Chemical Compounds with Specific Values of Various Properties
Selected properties of the Schultz molecular topological index
Molecular Similarity Based on Novel Atom-Type Electrotopological State Indices
Diversity and Coverage of Structural Sublibraries Selected Using the SAGE and SCA Algorithms
Degradation of a Main Plastic Pollutant Polyethylene Terephthalate by Two Distinct Proteases (Neprilysin and Cutinase-like Enzyme)
Empowering Graph Neural Networks with Block-Based Dual Adaptive Deep Adjustment for Drug Resistance-Related NcRNA Discovery
The Ensemble Bridge Algorithm: A New Modeling Tool for Drug Discovery Problems
Predicting Biological Activity from Biosynthetic Gene Clusters Using Neural Networks
Prediction of Atomic Ionization Potentials I-III Using an Artificial Neural Network
ProBiS-Database: Precalculated Binding Site Similarities and Local Pairwise Alignments of PDB Structures
Single-Point Mutation with a Rotamer Library Toolkit: Toward Protein Engineering
PHYTOTOX: a database dealing with the effect of organic chemicals on terrestrial vascular plants
Molecular Topology Analysis of the Differences between Drugs, Clinical Candidate Compounds, and Bioactive Molecules
Classification of Organic Reactions: Similarity of Reactions Based on Changes in the Electronic Features of Oxygen Atoms at the Reaction Sites1
Predicting the Predictability: A Unified Approach to the Applicability Domain Problem of QSAR Models
MedusaScore: An Accurate Force Field-Based Scoring Function for Virtual Drug Screening
How To Optimize Shape-Based Virtual Screening: Choosing the Right Query and Including Chemical Information
Reply to "Comment on 'Evaluating Unexpectedly Short Non-covalent Distances in X-ray Crystal Structures of Proteins with Electronic Structure Analysis'"
Foreign literature challenges to Chemical Abstracts Service
Dissecting the Innate Immune Recognition of Opioid Inactive Isomer (+)-Naltrexone Derived Toll-like Receptor 4 (TLR4) Antagonists
Tunable Machine Vision-Based Strategy for Automated Annotation of Chemical Databases
Diversity Measures for Enhancing ADME Admissibility of Combinatorial Libraries
Badapple 2.0: An Empirical Predictor of Compound Promiscuity, Updated, Modernized, and Enhanced for Explainability
N3 and BNN: Two New Similarity Based Classification Methods in Comparison with Other Classifiers
Bioactive Conformations of Small Peptides: A Method for Selection of Candidates Based on Conformations of Active and Inactive Analogs and Its Application to Muramyl Dipeptide
Development of Novel 3D-QSAR Combination Approach for Screening and Optimizing B-Raf Inhibitors in silico
Computational Tools Unravel Putative Sterol Binding Sites in the Lysosomal NPC1 Protein
Accurate Prediction of Adsorption Energies on Graphene, Using a Dispersion-Corrected Semiempirical Method Including Solvation
Multiscale Workflow for Modeling Ligand Complexes of Zinc Metalloproteins
Hic Sunt Dracones: Molecular Docking in Uncharted Territories with Structures from AlphaFold2 and RoseTTAfold
BBPpred: Sequence-Based Prediction of Blood-Brain Barrier Peptides with Feature Representation Learning and Logistic Regression
Structure-Based Drug Design and Synthesis of Pyrrolidine-2,5-diones as Novel TNF-α Inhibitors
p K a Prediction of Monoprotic Small Molecules the SMARTS Way
Indacenoid Isomers of Semibuckminsterfullerene (Buckybowl) and Their Topological Characteristics
DeepGRID: Deep Learning Using GRID Descriptors for BBB Prediction
Evaluation of Ligand Overlap by Atomic Parameters
Dynamics of hERG Closure Allow Novel Insights into hERG Blocking by Small Molecules
Prediction of the Formulation Dependence of the Glass Transition Temperatures of Amine-Epoxy Copolymers Using a QSPR Based on the AM1 Method
Adsorption-Driven Deformation and Footprints of the RBD Proteins in SARS-CoV-2 Variants on Biological and Inanimate Surfaces
Molecular Modeling in the Discovery of Drug Leads
Evaluation of Quantitative Structure-Activity Relationship Methods for Large-Scale Prediction of Chemicals Binding to the Estrogen Receptor
Bibliometric Problems Associated With The Patent Literature
ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept. 3. Binary Mixtures
A Simple Means of Computing the Kekulé Structure Count for Toroidal Polyhex Fullerenes
Recent Progress in Atomic and Chemical Group Effective Potentials
Computational Investigation of Coaggregation and Cross-Seeding between Aβ and hIAPP Underpinning the Cross-Talk in Alzheimer's Disease and Type 2 Diabetes
OriginPro 9.1: Scientific Data Analysis and Graphing Software - Software Review
Exploring Uncharted Territories: Predicting Activity Clis in Structure-Activity Landscapes
On the Probability of Codon-Codon Mutational Replacements
AA-Score: a New Scoring Function Based on Amino Acid-Specific Interaction for Molecular Docking
Compact Assessment of Molecular Surface Complementarities Enhances Neural Network-Aided Prediction of Key Binding Residues
QSARs for 6-Azasteroids as Inhibitors of Human Type 1 5-Reductase: Prediction of Binding Affinity and Selectivity Relative to 3-BHSD
Metal-Organic Framework Membrane Constructor: A Tool for High-Throughput Construction of Metal-Organic Framework Membrane Models
ATP-Concentration- and Force-Dependent Chemomechanical Coupling of Kinesin Molecular Motors
Lists of Face-Regular Polyhedra
Hybrid MPI/OpenMP Implementation of the ORAC Molecular Dynamics Program for Generalized Ensemble and Fast Switching Alchemical Simulations
kinCSM-RTK: Machine Learning-Based Screening of Receptor Tyrosine Kinase Inhibitors in Drug Discovery
Capturing the Recognition Dynamics of para -Sulfonato-calix[4]arenes by Cytochrome c: Toward a Quantitative Free Energy Assessment
Conservation of Allosteric Ligand Binding Sites in G-Protein Coupled Receptors
Synergies Between Quantum Mechanics and Machine Learning in Reaction Prediction
On Evaluating Molecular-Docking Methods for Pose Prediction and Enrichment Factors. [ J. Chem. Inf. Model . 46 , 401-415 (2006)]
Clustering of Infrared Spectra of Lubricating Base Oils Using Adaptive Resonance Theory
Predicting the Feasibility of Copper(I)-Catalyzed Alkyne-Azide Cycloaddition Reactions Using a Recurrent Neural Network with a Self-Attention Mechanism
Quasi-Intrinsic Fluorescent Probes for Sensitive Detection of the Carcinogenic DNA Adduct ABP dG via Push-Pull Electronic Effect-Mediated Intermolecular Charge Transfer
Pliability in the m 6 A-Binding Region Extends Druggability of YTH Domains
Evaluation of Two Procedures for Selecting Starting Conformations for Energy Minimization of Peptides
Clustering a large number of compounds. 2. Using the connection machine
Core Trees and Consensus Fragment Sequences for Molecular Representation and Similarity Analysis
Sequence, Structure, and Active Site Analyses of p38 MAP Kinase: Exploiting DFG-out Conformation as a Strategy to Design New Type II Leads
Matched Molecular Series Analysis for ADME Property Prediction
Molecular Topological Index and Its Application, 4. Relationships with the Diamagnetic Susceptibilities of Alkyl-IVA Group Organometallic Halides
Exploring the Local Conformational Space of a Membrane Protein by Site-Directed Spin Labeling