yusuke1997/dblp-id-title huggingface dataset:
A canonical representation of multistep reactions
Information about Microorganisms Contained in Patent Specifications
Mathematical evaluation of the fit of a theory with experimental data
Assimilating Radial Distribution Functions To Build Water Models with Improved Structural Properties
The Effect of Membrane Environment on Surfactant Protein C Stability Studied by Constant-pH Molecular Dynamics
Hotspot Identification and Drug Design of Protein-Protein Interaction Modulators Using the Fragment Molecular Orbital Method
Extensive Consensus Docking Evaluation for Ligand Pose Prediction and Virtual Screening Studies
LightGBM: An Effective and Scalable Algorithm for Prediction of Chemical Toxicity-Application to the Tox21 and Mutagenicity Data Sets
Predicting Protein-Ligand Binding and Unbinding Kinetics with Biased MD Simulations and Coarse-Graining of Dynamics: Current State and Challenges
Insight into Crizotinib Resistance Mechanisms Caused by Three Mutations in ALK Tyrosine Kinase using Free Energy Calculation Approaches
FEP Protocol Builder: Optimization of Free Energy Perturbation Protocols Using Active Learning
Canadian Scientific Numeric Database Service
Deep Learning in Antimicrobial Peptide Prediction
Classification Model for the Second Extracellular Loop of Class A GPCRs
List operations on chemical graphs. 3. Development of vertex and edge models for fitting retention index data
Effect of an Inhibitor on the ACE2-Receptor-Binding Domain of SARS-CoV-2
Free Energy-Based Refinement of DNA Force Field via Modification of Multiple Nonbonding Energy Terms
CSDB/SNFG Structure Editor: An Online Glycan Builder with 2D and 3D Structure Visualization
Multiscale Macromolecular Simulation: Role of Evolving Ensembles
Paradox of patentability searching
Toward a Benchmarking Data Set Able to Evaluate Ligand- and Structure-based Virtual Screening Using Public HTS Data
Discovery of Diverse Natural Products as Inhibitors of SARS-CoV-2 Mpro Protease through Virtual Screening
Toward Fully Automated High Performance Computing Drug Discovery: A Massively Parallel Virtual Screening Pipeline for Docking and Molecular Mechanics/Generalized Born Surface Area Rescoring to Improve Enrichment
Assessment of Methods To Define the Applicability Domain of Structural Alert Models
The Journal for Chemical Information and Computer scientists: a 25-year perspective
Automated Absolute Binding Free Energy Calculation Workflow for Drug Discovery
A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Predictions: New Opportunities and Challenges for Drug Discovery
Unbinding Pathways of GW4064 from Human Farnesoid X Receptor As Revealed by Molecular Dynamics Simulations
cgbind: A Python Module and Web App for Automated Metallocage Construction and Host-Guest Characterization
Wiener and Randic topological indexes for graphs
Exploring Hidden Dangers: Predicting Mycotoxin-like Toxicity and Mapping Toxicological Networks in Hepatocellular Carcinoma
QM/MM MD Simulations on the Origin of Donor/Acceptor Selectivity of Family GH51 α-L-Arabinofuranosidase-Catalyzed Hydrolysis and Transglycosylation Reactions
Applications of Self-Organizing Neural Networks in Virtual Screening and Diversity Selection
Noncontiguous Atom Matching Structural Similarity Function
SATIS: Atom Typing from Chemical Connectivity
A Chemistry Field in Search of Applications Statistical Analysis of U.S. Fullerene Patents
On molecular identification numbers
Quantum Mechanics/Molecular Mechanics Simulations on NVIDIA and AMD Graphics Processing Units
Comparative Study of the Bending Free Energies of C- and G-Based DNA: A-, B-, and Z-DNA and Associated Mismatched Trinucleotide Repeats
Prediction of Protein-Ligand Binding Pose and Affinity Using the gREST+FEP Method
Structure Comparison of Beta Amyloid Peptide Aβ 1-42 Isoforms. Molecular Dynamics Modeling
Application of a FLAP-Consensus Docking Mixed Strategy for the Identification of New Fatty Acid Amide Hydrolase Inhibitors
Symantec ACT! 3.0 for Windows 95
An Empirical Method of Structure-Activity Correlation for Polysubstituted Cyclic Compounds Using Wiswesser Line Notation
NOX Transmembrane Electron Transfer Is Governed by a Subtly Balanced, Self-Adjusting Charge Distribution
Structural and Functional Characterization of Allatostatin Receptor Type-C of Thaumetopoea pityocampa, a Potential Target for Next-Generation Pest Control Agents
Hierarchical Polymer Registration and Source-Based/Structure-Based Correlative Search Capability via a "Hub Concept"
The Chemical Abstract's Service generic chemical (Markush) structure storage and retrieval capability. 1. Basic concepts
A Unified Framework for the Prediction of Small Molecule-MicroRNA Association Based on Cross-Layer Dependency Inference on Multilayered Networks
xMaP - An Interpretable Alignment-Free Four-Dimensional Quantitative Structure-Activity Relationship Technique Based on Molecular Surface Properties and Conformer Ensembles
Structure-Odor Relationships: Using Neural Networks in the Estimation of Camphoraceous or Fruity Odors and Olfactory Thresholds of Aliphatic Alcohols
Computational Study of Encapsulation of Polyaromatic Hydrocarbons by Endo-Functionalized Receptors in Nonpolar Medium
Artificial Intelligence Steering Molecular Therapy in the Absence of Information on Target Structure and Regulation
Elements of Nucleotide Specificity in the Trypanosoma brucei Mitochondrial RNA Editing Enzyme RET2
Prediction of Multiple Binding Modes of the CDK2 Inhibitors, Anilinopyrazoles, Using the Automated Docking Programs GOLD, FlexX, and LigandFit: An Evaluation of Performance
Characterizing the Dynamics and Ligand-Specific Interactions in the Human Leukocyte Elastase through Molecular Dynamics Simulations
Prediction and Interpretation Microglia Cytotoxicity by Machine Learning
Similarity searching in files of three-dimensional chemical structures: Comparison of fragment-based measures of shape similarity
Advancing Enzyme Optimal pH Prediction via Retrieved Embedding Data Augmentation
Integrated Machine Learning and Structure-Based Virtual Screening Identify Osimertinib as a TNIK Inhibitor for Idiopathic Pulmonary Fibrosis
Using CONCORD to construct a large database of three-dimensional coordinates from connection tables
Generation of Tautomers Using Micro-pKa's
Consensus Scoring Criteria for Improving Enrichment in Virtual Screening
Correction to "Sequence-Dependent Shape and Stiffness of DNA and RNA Double Helices: Hexanucleotide Scale and Beyond"
Steered Molecular Dynamics Simulations for Studying Protein-Ligand Interaction in Cyclin-Dependent Kinase 5
Celebrating Diversity, Equity, Inclusion, and Respect in Computational and Theoretical Chemistry
Insights for Predicting Blood-Brain Barrier Penetration of CNS Targeted Molecules Using QSPR Approaches
Knowledge Graph Convolutional Network with Heuristic Search for Drug Repositioning
A New Rapid and Effective Chemistry Space Filter in Recognizing a Druglike Database
Chemical Descriptors Library (CDL): A Generic, Open Source Software Library for Chemical Informatics
Structural Effects of pH and Deacylation on Surfactant Protein C in an Organic Solvent Mixture: A Constant-pH MD Study
FRED Pose Prediction and Virtual Screening Accuracy
Isomer Enumeration of Alkanes, Labeled Alkanes, and Monosubstituted Alkanes
Current Trends, Overlooked Issues, and Unmet Challenges in Virtual Screening
GATRsite: RNA-Ligand Binding Site Prediction Using Graph Attention Networks and Pretrained RNA Language Models
NAFLDkb: A Knowledge Base and Platform for Drug Development against Nonalcoholic Fatty Liver Disease
OSPAR: A Corpus for Extraction of Organic Synthesis Procedures with Argument Roles
Accord for Access Version 1.1
Representation of molecular graphs by basic graphs
Diphenyl Diselenide and SARS-CoV-2: in silico Exploration of the Mechanisms of Inhibition of Main Protease (M pro ) and Papain-like Protease (PL pro )
De Novo Prediction of Binders and Nonbinders for T4 Lysozyme by gREST Simulations
Chemoenzymatic Synthesis Planning Guided by Reaction Type Score
Transfer Learning of Full Molecular Weight Distributions via High-Throughput Computer-Controlled Polymerization
Exploiting Structural Information in Patent Specifications for Key Compound Prediction
Information Content in Organic Molecules: Aggregation States and Solvent Effects
Exploring the Global Reaction Coordinate for Retinal Photoisomerization: A Graph Theory-Based Machine Learning Approach
SolTranNet-A Machine Learning Tool for Fast Aqueous Solubility Prediction
Identification and Preliminary SAR Analysis of Novel Type-I Inhibitors of TIE-2 via Structure-Based Virtual Screening and Biological Evaluation in in vitro Models
Storage techniques and analysis tools founding a knowledge-based system for conformation prediction
Ultra-High-Throughput Structure-Based Virtual Screening for Small-Molecule Inhibitors of Protein-Protein Interactions
Evaluation of Force-Field Calculations of Lattice Energies on a Large Public Dataset, Assessment of Pharmaceutical Relevance, and Comparison to Density Functional Theory
Resampling Techniques for Materials Informatics: Limitations in Crystal Point Groups Classification
Modeling Spectral Tuning in Red Fluorescent Proteins Using the Dipole Moment Variation upon Excitation
How changes in computer technology are revolutionizing the practice of chemistry
Emerging Chemical Patterns: A New Methodology for Molecular Classification and Compound Selection
FieldScreen: Virtual Screening Using Molecular Fields. Application to the DUD Data Set
Sharpening the Toolbox of Computational Chemistry: A New Approximation of Critical F -Values for Multiple Linear Regression
Topological Indices Based on Vertex, Edge, Ring, and Distance: Application to Various Physicochemical Properties of Diverse Hydrocarbons
Prediction of Compounds in Different Local Structure-Activity Relationship Environments Using Emerging Chemical Patterns
Development of ReaxFF Reactive Force Field for Aqueous Iron-Sulfur Clusters with Applications to Stability and Reactivity in Water
Advancing GIST-Based Solvent Functionals through Multiobjective Optimization of Solvent Enthalpy and Entropy Scoring Terms
AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings
Quick Method for Anti-Bredt Structure Detection
Chemoinformatic Analysis of Combinatorial Libraries, Drugs, Natural Products, and Molecular Libraries Small Molecule Repository
Targeting SARS-CoV-2 Main Protease (MPro) with Kinase Inhibitors: A Promising Approach for Discovering Antiviral and Anti-inflammatory Molecules against SARS-CoV-2
Addressing Challenges of Macrocyclic Conformational Sampling in Polar and Apolar Solvents: Lessons for Chameleonicity
MayaChemTools: An Open Source Package for Computational Drug Discovery
Targeting SARS-CoV-2 Main Protease: A Successful Story Guided by an In Silico Drug Repurposing Approach
QSPR/QSAR Studies by Molecular Descriptors By Mircea V. Diudea. Nova Science Publishers 2001, ISBN 1-5672-859-0
PIIMS Server: A Web Server for Mutation Hotspot Scanning at the Protein-Protein Interface
PepBAN: A Deep Learning Framework with Bilinear Attention and Adversarial Learning for Peptide-Protein Interaction Prediction
From Mass to Class: Classification of Amphetamines MS/MS Spectra via Graph Neural Networks
Further Developments in Determining the Number of Resonance Structures in Benzenoid Free Radicals: Analytical Expressions and Elementary Substructures
Ollivier Persistent Ricci Curvature-Based Machine Learning for the Protein-Ligand Binding Affinity Prediction
Evaluation of AlphaFold2 Structures for Hit Identification across Multiple Scenarios
New Approaches to FDA Analytical Problems
RNA Binding Mechanism of the FUS Zinc Finger in Concert with Its Flanking Intrinsically Disordered Region
Improvement of Protein-Compound Docking Scores by Using Amino-Acid Sequence Similarities of Proteins
Promiscuous Catalytic Activity of a Binuclear Metallohydrolase : Peptide and Phosphoester Hydrolyses
Pharmacophore and 3D-QSAR Characterization of 6-Arylquinazolin-4-amines as Cdc2-like Kinase 4 (Clk4) and Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1A (Dyrk1A) Inhibitors
Free Energy of Membrane Pore Formation and Stability from Molecular Dynamics Simulations
Role of the N-Terminal Tail of Metal-Transporting P 1B -type ATPases from Genome-Wide Analysis and Molecular Dynamics Simulations
Self-Binding Peptides: Folding or Binding?
Biostructural Models for the Binding of Nucleoside Analogs to SARS-CoV-2 RNA-Dependent RNA Polymerase
The Beilstein Information System is not a reaction database, or is it?
Introduction of Target Cliffs as a Concept To Identify and Describe Complex Molecular Selectivity Patterns
Rapid Comparison of Protein Binding Site Surfaces with Property Encoded Shape Distributions
ADMETopt: A Web Server for ADMET Optimization in Drug Design via Scaffold Hopping
PROLIX: Rapid Mining of Protein-Ligand Interactions in Large Crystal Structure Databases
Prediction-Weighted Partial Least-Squares Regression Method (PWPLS) 2: Application to CoMFA
Structure-Text and Nomenclature-Text Searching for Chemical Information: an Experiment with the Chemical Abstracts Integrated Subject File and Registry System
Virtual Hydrocarbon and Combinatorial Databases for Use with CAVEAT
Efficient Method for Calculating the Resonance Energy Expression of Benzenoid Hydrocarbons Based on the Enumeration of Conjugated Circuits
Local Scaffold Diversity-Contributed Generator for Discovering Potential NLRP3 Inhibitors
A Framework for the Evaluation of Chemical Structure Databases
Addition to "Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation"
Water will Find Its Way: Transport through Narrow Tunnels in Hydrolases
Scientific Reference System II
Transformer-Based Molecular Generative Model for Antiviral Drug Design
Analysis of a High-Throughput Screening Data Set Using Potency-Scaled Molecular Similarity Algorithms
Understanding of Structure and Thermodynamics of Melamine Association in Aqueous Solution from a Unified Theoretical and Experimental Approach
Computation of Octanol-Water Partition Coefficients by Guiding an Additive Model with Knowledge
Discovery of Inhibitors of Schistosoma mansoni HDAC8 by Combining Homology Modeling, Virtual Screening, and in Vitro Validation
A Comparative Study of Deep Learning and Classical Modeling Approaches for Protein-Ligand Binding Pose and Affinity Prediction in Coronavirus Main Proteases
Membrane-Interaction Quantitative Structure-Activity Relationship (MI-QSAR) Analyses of Skin Penetration Enhancers
Accelerating Polymer Discovery with Uncertainty-Guided PGCNN: Explainable AI for Predicting Properties and Mechanistic Insights
Prediction of boiling points and critical temperatures of industrially important organic compounds from molecular structure
Fossil Fuels in Chemical Abstracts
Prediction of Fraction Unbound in Human Plasma for Per- and Polyfluoroalkyl Substances: Evaluating Transfer Learning as an Algorithmic Solution to the Problem of Sparse Data
Definition and Detection of Outliers in Chemical Space
Conformational Dynamics of Lysine Methyltransferase Smyd2. Insights into the Different Substrate Crevice Characteristics of Smyd2 and Smyd3
Inhibition Mechanism of Antimalarial Drugs Targeting the Cytochrome bc1 Complex
Online User Needs in Chemical Information
Computer-Assisted Computation of Partition Coefficients from Molecular Structures Using Fragment Constants
Estimation of Molecular Similarity Based on 4D-QSAR Analysis: Formalism and Validation
A Computational Way To Achieve More Effective Candidates for Photodynamic Therapy
Discriminating Tests of Information and Topological Indices. Animals and Trees
A Computational Approach to Enzyme Design: Predicting ω-Aminotransferase Catalytic Activity Using Docking and MM-GBSA Scoring
Structure-activity relationships for skin sensitization potential: Development of structural alerts for use in knowledge-based toxicity prediction systems
R346K Mutation in the Mu Variant of SARS-CoV-2 Alters the Interactions with Monoclonal Antibodies from Class 2: A Free Energy Perturbation Study
VAD-MM/GBSA: A Variable Atomic Dielectric MM/GBSA Model for Improved Accuracy in Protein-Ligand Binding Free Energy Calculations
Evaluating Free Energies of Binding and Conservation of Crystallographic Waters Using SZMAP
Optimizing the Signal-to-Noise Ratio of Scoring Functions for Protein-Ligand Docking
Identification of the Crucial Residues in the Early Insertion of Pardaxin into Different Phospholipid Bilayers
UMPPI: Unveiling Multilevel Protein-Peptide Interaction Prediction via Language Models
Development of a Compound Class-Directed Similarity Coefficient That Accounts for Molecular Complexity Effects in Fingerprint Searching
Optimization of High Throughput Virtual Screening by Combining Shape-Matching and Docking Methods
Efficient Algorithms To Enumerate Isomers and Diamutamers with More Than One Type of Substituent
Structure-Activity Study on Anticonvulsant (Thio) Hydantoins Using Molecular Connectivity Indices
Molecular Interaction Fields and 3D-QSAR Studies of p53-MDM2 Inhibitors Suggest Additional Features of Ligand-Target Interaction
Calmodulin's Interdomain Linker Is Optimized for Dynamics Signal Transmission and Calcium Binding
A Model-Based Ensembling Approach for Developing QSARs
Molecular Dynamic Simulations of Ocular Tablet Dissolution
APIF: A New Interaction Fingerprint Based on Atom Pairs and Its Application to Virtual Screening
A Highly Efficient Neutral Anion Receptor in Polar Environments by Synergy of Anion-π Interactions and Hydrogen Bonding
Handbook of Plastic and Rubber Additives: An International Guide to More Than 13, 000 Products by Trade Name, Chemical, Function and Manufacturer. Compiled by Michael Ash and Irene Ash. Gower: Aldershot, Hampshire, England, 1995, 1340 pp, ISBN 0-566-07594-6
"Social" Network of Isomers Based on Bond Count Distance: Algorithms
A 5′-Flanking C/G Pair at the Core Region Enhances the Recognition and Binding of Kaiso to Methylated DNA
Self-Avoiding Conformational Sampling Based on Histories of Past Conformational Searches
Recursive Method for Enumeration of Linearly Independent and Minimal Conjugated Circuits of Benzenoid Hydrocarbons
Rapid conversion of molecular graphs to three-dimensional representation using the MOLGEO program
Exact Parallel Maximum Clique Algorithm for General and Protein Graphs
Replacement Method and Enhanced Replacement Method Versus the Genetic Algorithm Approach for the Selection of Molecular Descriptors in QSPR/QSAR Theories
Discovery of Novel Adenosine Receptor Antagonists through a Combined Structure- and Ligand-Based Approach Followed by Molecular Dynamics Investigation of Ligand Binding Mode
A Novel Definition of the Hyper-Wiener Index for Cycles
Probing Interaction Requirements in PTP1B Inhibitors: A Comparative Molecular Dynamics Study
Mapping Conformational and Kinetic Landscapes of 14-3-3σ/α-Synuclein Assembly via Variational Autoencoders and Markov State Models
STN Mentor Laboratory: A Review of Software
Deciphering the information content of chemical formulas: chemical and structural characteristics and enumeration of indacenes
Multiscale QM/MM Simulations Identify the Roles of Asp239 and 1-OH···Nucleophile in Transition State Stabilization in Arabidopsis thaliana Cell-Wall Invertase 1
Sixth International Conference on Chemical Structures
Ligand Binding Pathways of Clozapine and Haloperidol in the Dopamine D 2 and D 3 Receptors
Recore: A Fast and Versatile Method for Scaffold Hopping Based on Small Molecule Crystal Structure Conformations
FAst MEtabolizer (FAME): A Rapid and Accurate Predictor of Sites of Metabolism in Multiple Species by Endogenous Enzymes
Improved Method of Structure-Based Virtual Screening via Interaction-Energy-Based Learning
A Searching and Reporting System for Relational Databases Using a Graph-Based Metadata Representation
Quantitative Structure-Activity Relationship of Flavonoid Analogues. 3. Inhibition of p56lck Protein Tyrosine Kinase
Molecular Simulation Studies on the Binding Selectivity of Type-I Inhibitors in the Complexes with ROS1 versus ALK
Structure-Function Analysis of the Conserved Tyrosine and Diverse π-Stacking among Class I Histone Deacetylases: A QM (DFT)/MM MD Study
Repurposing Registered Drugs as Antagonists for Protease-Activated Receptor 2
Microcomputer-based pulse code modulation data-processing system for rocket and balloon observations
LigQ: A Webserver to Select and Prepare Ligands for Virtual Screening
The STAR File: detailed specifications
Research and Evaluation of the Allosteric Protein-Specific Force Field Based on a Pre-Training Deep Learning Model
In Silico Fold-Switching Protein Design Driven by Cα-Based Statistical Potential
Context Aware Data-Driven Retrosynthetic Analysis
Quantum Chemical and Molecular Dynamics Studies of MUC1 Calix[4, 8]arene Scaffold Based Anticancer Vaccine Candidates
A Distance-Based Boolean Applicability Domain for Classification of High Throughput Screening Data
Machine Learning and Structural Dynamics-Based Approach to Reveal Molecular Mechanism of PTEN Missense Mutations Shared by Cancer and Autism Spectrum Disorder
Design of Topological Indices. Part 10.1 Parameters Based on Electronegativity and Covalent Radius for the Computation of Molecular Graph Descriptors for Heteroatom-Containing Molecules
Clustering and Analyzing Ensembles of Residue Interaction Networks from Molecular Dynamics Simulations
Eigenvalue Analysis of Peroxisome Proliferator-Activated Receptor gamma Agonists
Druggability Assessment in TRAPP Using Machine Learning Approaches
Computing the Pathogenicity of Wilson's Disease ATP7B Mutations: Implications for Disease Prevalence
Molecular Modeling Study of Leflunomide and Its Active Metabolite Analogues
Prediction of Ligand-Receptor Interactions Based on CatBoost and Deep Forest and Their Application in Cell-Cell Communication Analysis
Procedures for sorting chemical names for Chemical Abstracts' indexes
Substructure searching on very large files by using multiple storage techniques
Rationalization of the Performance and Target Dependence of Similarity Searching Incorporating Protein-Ligand Interaction Information
Moiety-Linkage Map Reveals Selective Nonbisphosphonate Inhibitors of Human Geranylgeranyl Diphosphate Synthase
Exploration of Cluster Structure-Activity Relationship Analysis in Efficient High-Throughput Screening
Graphical Interactive Strategy for the Analysis of NMR Spectra in Liquid Crystalline Phases
Deep Learning of CYP450 Binding of Small Molecules by Quantum Information
Efficient Generation of Protein and Protein-Protein Complex Dynamics via SE(3)-Parameterized Diffusion Models
PI1M: A Benchmark Database for Polymer Informatics
Energy Decomposition Analysis of Protein-Ligand Interactions Using Molecules-in-Molecules Fragmentation-Based Method
Inverse QSPR/QSAR Analysis for Chemical Structure Generation (from y to x)
Prediction of Enzyme Binding: Human Thrombin Inhibition Study by Quantum Chemical and Artificial Intelligence Methods Based on X-ray Structures
Patent Strategy for Researchers and Research Managers By H. Jackson Knight. John Wiley & Sons: Chichester, New York, 1996, 166pp, 0-471-96095-0
Regioselectivity Prediction of CYP1A2-Mediated Phase I Metabolism
3D-QSAR Based on Quantum-Chemical Molecular Fields: Toward an Improved Description of Halogen Interactions
A Specialized and Enhanced Deep Generation Model for Active Molecular Design Targeting Kinases Guided by Affinity Prediction Models and Reinforcement Learning
Identification of New Templates for the Synthesis of BEA, BEC, and ISV Zeolites Using Molecular Topology and Monte Carlo Techniques
The Influence of Anisotropic Membrane Inclusions on Curvature Elastic Properties of Lipid Membranes
Probing Enzymatic PET Degradation: Molecular Dynamics Analysis of Cutinase Adsorption and Stability
Design and Development of Computer-Aided Chemical Systems: Representation and Balance of Inorganic Chemical Reactions
VFFDT: A New Software for Preparing AMBER Force Field Parameters for Metal-Containing Molecular Systems
A Molecular Mechanics Approach to Modeling Protein-Ligand Interactions: Relative Binding Affinities in Congeneric Series