yusuke1997/dblp-id-title huggingface dataset:
Predicting Hydration Free Energies of the FreeSolv Database of Drug-like Molecules with Molecular Density Functional Theory
ACGCN: Graph Convolutional Networks for Activity Cliff Prediction between Matched Molecular Pairs
On the Role of Polarizability in Chemical-Biological Interactions
The Chemical Thesaurus 3.1
MIST-CF: Chemical Formula Inference from Tandem Mass Spectra
SDDSynergy: Learning Important Molecular Substructures for Explainable Anticancer Drug Synergy Prediction
Multi-Step Protocol for Automatic Evaluation of Docking Results Based on Machine Learning Methods - A Case Study of Serotonin Receptors 5-HT 6 and 5-HT 7
Random Forest Prediction of Mutagenicity from Empirical Physicochemical Descriptors
A Knowledge-Based Weighting Approach to Ligand-Based Virtual Screening
Consideration of Molecular Weight during Compound Selection in Virtual Target-Based Database Screening
Ring Perception Using Breadth-First Search
Deep Learning Total Energies and Orbital Energies of Large Organic Molecules Using Hybridization of Molecular Fingerprints
Reviews in Computational Chemistry, Volume 8. Edited by Kenny B. Lipkowitz and Donald B. Boyd. VCH Publishers, New York, NY, 324 pp, June 1996, ISBN 1-56081-929-4
Accurate Protein p K a Prediction with Physical Organic Chemistry Guided 3D Protein Representation
Machine Learning Approach for Predicting Drug-Like Molecules Targeting Calmodulin Pathway Proteins
Interactions of Aryloxyphenoxypropionic Acids with Sensitive and Resistant Acetyl-Coenzyme A Carboxylase by Homology Modeling and Molecular Dynamic Simulations
The National Institute of Chemistry, Slovenia
Biasing Simulations of DNA Base Pair Parameters with Application to Propellor Twisting in AT/AT, AA/TT, and AC/GT Steps and Their Uracil Analogs
In Silico Prediction of Endocrine Disrupting Chemicals Using Single-Label and Multilabel Models
Computer tool kit for chemists. 1. Design considerations for interfaces
ProPores2: Web Service and Stand-Alone Tool for Identifying, Manipulating, and Visualizing Pores in Protein Structures
RFSMMA: A New Computational Model to Identify and Prioritize Potential Small Molecule-MiRNA Associations
A convenient notation system for organic structure on the basis of connectivity stack
Branch-and-Bound Algorithms for Enumerating Treelike Chemical Graphs with Given Path Frequency Using Detachment-Cut
Benzo[c]quinolizin-3-ones Theoretical Investigation: SAR Analysis and Application to Nontested Compounds
Extension of a Highly Discriminating Topological Index
Study of MDM2 Binding to p53-Analogues: Affinity, Helicity, and Applicability to Drug Design
Characterization of Type I/II g-C 3 N 4 /MoS 2 van der Waals Heterostructures: A New Theoretical Insight
IDC-Inorganic Chemicals Data Base. Processing and Storage of Information in the Field of Inorganic Chemistry
Stability and Electronic Properties of Nitrogen Nanoneedles and Nanotubes
Best Practices on QM/MM Simulations of Biological Systems
New picture for constant-isomer series of benzenoids and related systems
Creation of Polymer Datasets with Targeted Backbones for Screening of High-Performance Membranes for Gas Separation
ADME Evaluation in Drug Discovery. 4. Prediction of Aqueous Solubility Based on Atom Contribution Approach
High-Speed Management of the National Compound Registry
Combined In Vitro and In Silico Workflow to Deliver Robust, Transparent, and Contextually Rigorous Models of Bioactivity
The NCI Drug Information System. 6. System maintenance
Comparison of a Neural Net-Based QSAR Algorithm (PCANN) with Hologram- and Multiple Linear Regression-Based QSAR Approaches: Application to 1, 4-Dihydropyridine-Based Calcium Channel Antagonists
Computer-assisted structure generation from a gross formula. 3. Alleviation of the combinatorial problem
Synthesis, Bioassay, and Molecular Field Topology Analysis of Diverse Vasodilatory Heterocycles
Wavelet Transform Preprocessing for Temperature Constrained Cascade Correlation Neural Networks
Reaction: System for Modeling Chemical Reactions
The chemical information system and spectral databases
Basic Stability Tests of Machine Learning Potentials for Molecular Simulations in Computational Drug Discovery
Search for Complexity Generating Chemical Transformations by Combining Connectivity Analysis and Cascade Transformation Patterns
Effective Virtual Screening Strategy toward Covalent Ligands: Identification of Novel NEDD8-Activating Enzyme Inhibitors
All-Atom Simulations Uncover the Molecular Terms of the NKCC1 Transport Mechanism
SerotoninAI: Serotonergic System Focused, Artificial Intelligence-Based Application for Drug Discovery
Experimental Design Strategy: Weak Reinforcement Leads to Increased Hit Rates and Enhanced Chemical Diversity
Tautomer Identification and Tautomer Structure Generation Based on the InChI Code
BioMetAll: Identifying Metal-Binding Sites in Proteins from Backbone Preorganization
Soft Computing in the Design of Nontoxic Chemicals
A Structure-Based Approach to Understanding Somatostatin Receptor-4 Agonism (sst4)
UN-SCAN-IT Version 5.0 for Windows
Identification of Compounds with Potential Antibacterial Activity against Mycobacterium through Structure-Based Drug Screening
Identification of Novel S- Adenosyl-l-Homocysteine Hydrolase Inhibitors through Homology-Model-Based Virtual Screening, Synthesis, and Biological Evaluation
Calculation of Unbiased First-Order Rate Constants. Acceleration by Overrelaxation with a Responsive Overrelaxation Factor
Site Identification and Next Choice Protocol for Hit-to-Lead Optimization
Enumerating Treelike Chemical Graphs with Given Path Frequency
Docking Server for the Identification of Heparin Binding Sites on Proteins
Mechanistic Investigation of Lysine-Targeted Covalent Inhibition of PI3Kδ via ONIOM QM: QM Computations
Data Mining for Seeking an Accurate Quantitative Relationship between Molecular Structure and GC Retention Indices of Alkenes by Projection Pursuit
Study of Tamiflu Sensitivity to Variants of A/H5N1 Virus Using Different Force Fields
Exploring Potential Energy Surfaces Using Reinforcement Machine Learning
Playing Tic-Tac-Toe with a Sugar-Based Molecular Computer
Hydration Thermodynamics of the N-Terminal FAD Mutants of Amyloid-β
Detection of Hydrogen Atom Adduct of Spin-Trap DEPMPO. The Relevance for Studies of Biological Systems
Polaris Challenge: Data-Driven Priors to Improve Docking for Pose Prediction
Integrating Hydrogen Exchange with Molecular Dynamics for Improved Ligand Binding Predictions
Comparing the Quality and Predictiveness between 3D QSAR Models Obtained from Manual and Automated Alignment
Set-valued maps as a mathematical basis of computer assistance in stereochemistry
Mathematica-Assisted Learning in Physical Chemistry
Academia and the Environment. An Academic Library's Response to Needs for Environmental Information
Prolog-based functional group perception and calculation of 1-octanol/water partition coefficients using Rekker's fragment method
Structure-Based Design Technology Contour and Its Application to the Design of Renin Inhibitors
Multiple-Docking and Affinity Fingerprint Methods for Protein Classification and Inhibitors Selection
Multiscale Topological Indices for the Quantitative Prediction of SARS CoV-2 Binding Affinity Change upon Mutations
Correlation Analysis of the Structures and Stability Constants of Gadolinium(III) Complexes
Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation
Inversion of Simulated Positron Annihilation Lifetime Spectrum Using a Neural Network
Modular Software for Generating and Modeling Diverse Polymer Databases
Elucidation of the Reaction Mechanism of Cavia porcellus l-Asparaginase: A QM/MM Study
Identification of Active Molecules against Thrombocytopenia through Machine Learning
NaturAr: A Collaborative, Open-Source Database of Natural Products from Argentinian Biodiversity for Drug Discovery and Bioprospecting
Conformational Enantiomerization and Estrogen Receptor α Binding of Anti-Cancer Drug Tamoxifen and Its Derivatives
Linear and Nonlinear 3D-QSAR Approaches in Tandem with Ligand-Based Homology Modeling as a Computational Strategy To Depict the Pyrazolo-Triazolo-Pyrimidine Antagonists Binding Site of the Human Adenosine A 2A Receptor
Linear and Nonlinear Methods in Modeling the Aqueous Solubility of Organic Compounds
Descriptor-Driven de Novo Design Algorithms for DOCK6 Using RDKit
An Introduction to High-Performance Scientific Computing. By Lloyd D. Fosdick, Elizabeth R. Jessup, Carolyn J. C. Schauble, and Gitta Domik. The MIT Press, 760 pp, 1995, ISBN 0-262-06181-3
Binary Formal Inference-Based Recursive Modeling Using Multiple Atom and Physicochemical Property Class Pair and Torsion Descriptors as Decision Criteria
Character Sets
WISENOM. A formal organic chemical nomenclature system
QSPR Correlation of the Melting Point for Pyridinium Bromides, Potential Ionic Liquids
Predicting the Entropy of Boiling for Organic Compounds
Homotropic Cooperativity of Midazolam Metabolism by Cytochrome P450 3A4: Insight from Computational Studies
Automatic Generation of Knowledge Base from Infrared Spectral Database for Substructure Recognition
Scipion-Chem: An Open Platform for Virtual Drug Screening
Deep Learning-Based Prediction of Drug-Induced Cardiotoxicity
Recurrent Neural Network Model for Constructive Peptide Design
New Global Communication Process in Thermodynamics: Impact on Quality of Published Experimental Data
Link between Orthogonal and Standard Multiple Linear Regression Models
Information Content in Organic Molecules: Reaction Pathway Analysis via Brownian Processing
GalaxySagittarius: Structure- and Similarity-Based Prediction of Protein Targets for Druglike Compounds
General Approach to Estimate Error Bars for Quantitative Structure-Activity Relationship Predictions of Molecular Activity
Using General Regression and Probabilistic Neural Networks To Predict Human Intestinal Absorption with Topological Descriptors Derived from Two-Dimensional Chemical Structures
Identification of Promising Sulfonamide Chalcones as Inhibitors of SARS-CoV-2 3CL pro through Structure-Based Virtual Screening and Experimental Approaches
Clever and Efficient Method for Searching Optimal Geometries of Lennard-Jones Clusters
The "Nearest Single Neighbor" Method-Finding Families of Conformations within a Sample
Computer storage and retrieval of generic chemical structures in patents. 12. Principles of search operations involving parameter lists: matching-relations, user-defined match levels, and transition from the reduced graph search to the refined search
Exhaustive Generation of Organic Isomers. 3. Acyclic, Cyclic, and Mixed Compounds
Beware of Machine Learning-Based Scoring Functions - On the Danger of Developing Black Boxes
Image of analytical chemistry as reflected in the Analytical Abstracts database: Journal coverage, concentration, and dispersion of the analytical literature
Assessing the Predictive Power of Relative Binding Free Energy Calculations for Test Cases Involving Displacement of Binding Site Water Molecules
Information Activities in Support of the EPA Pesticide Program
ReactionDataExtractor 2.0: A Deep Learning Approach for Data Extraction from Chemical Reaction Schemes
SymDex: Increasing the Efficiency of Chemical Fingerprint Similarity Searches for Comparing Large Chemical Libraries by Using Query Set Indexing
Novel Consensus Architecture To Improve Performance of Large-Scale Multitask Deep Learning QSAR Models
BaNDyT: Bayesian Network Modeling of Molecular Dynamics Trajectories
Predictive Toxicology Modeling: Protocols for Exploring hERG Classification and Tetrahymena pyriformis End Point Predictions
Isomer enumeration and topological characteristics of benzenoid quinones
Consensus QSAR Models: Do the Benefits Outweigh the Complexity?
Current Trends in Ligand-Based Virtual Screening: Molecular Representations, Data Mining Methods, New Application Areas, and Performance Evaluation
Predictable Conformational Diversity in Foldamers of Sugar Amino Acids
Personal computer programs to generate reference diffraction patterns
Variability of the DNA Backbone Geometry in DNA-Protein Complexes: Experimental Data Analysis
A Physicochemical Model for Analyzing DNA Sequences
Thermal Titration Molecular Dynamics: The Revenge of the Fragments
Factors Affecting d -Block Metal-Ligand Bond Lengths: Toward an Automated Library of Molecular Geometry for Metal Complexes
Insights into the Molecular Basis of the Acute Contact Toxicity of Diverse Organic Chemicals in the Honey Bee
Expanding Balloons: Robust Computational Method for Determining Supramolecular Cage Cavity Morphology Based on the "Inflating Balloon" Metaphor
Designing Novel Polymers with Targeted Properties Using the Signature Molecular Descriptor
GRID-Based Three-Dimensional Pharmacophores I: FLAPpharm, a Novel Approach for Pharmacophore Elucidation
Strategic Pooling of Compounds for High-Throughput Screening
Atomic Partial Charges as Descriptors for Barrier Heights
Extending crystallographic information with semiempirical quantum mechanics and molecular mechanics: A case of aspartic proteinases
A Remark on the Naming of Cata-Condensed Benzenoids with Base 5 Numbers
RS-Predictor Models Augmented with SMARTCyp Reactivities: Robust Metabolic Regioselectivity Predictions for Nine CYP Isozymes
Computer Perception of Molecular Symmetry
Improving Data and Prediction Quality of High-Throughput Perovskite Synthesis with Model Fusion
Elucidating the Selective Mechanism of Drugs Targeting Cyclin-Dependent Kinases with Integrated MetaD-US Simulation
Design and Characterization of Libraries of Molecular Fragments for Use in NMR Screening against Protein Targets
Inner and Outer Recursive Neural Networks for Chemoinformatics Applications
Property-Oriented Reverse Design of Hydrocarbon Fuels Based on c-infoGAN
Advanced technology: Multimedia in a large class
High-Performance Analysis of Biomolecular Containers to Measure Small-Molecule Transport, Transbilayer Lipid Diffusion, and Protein Cavities
Structure-Based Pharmacophore Identification of New Chemical Scaffolds as Non-Nucleoside Reverse Transcriptase Inhibitors
In Silico Renal Clearance Model Using Classical Volsurf Approach
An Algorithm To Directly Identify a Molecule's "Most Different" Conformations
"Bayes Affinity Fingerprints" Improve Retrieval Rates in Virtual Screening and Define Orthogonal Bioactivity Space: When Are Multitarget Drugs a Feasible Concept?
LoFT: Similarity-Driven Multiobjective Focused Library Design
On Ternary Complex Stability in Protein Degradation: In Silico Molecular Glue Binding Affinity Calculations
Finite Group Theory for Large Systems. 1. Symmetry-Adaptation
Adobe Premier Pro 2.0 - Studio Techniques By Jacob Rosenberg. Adobe (Peachpit) Press: Berkeley, CA, 2006, 624 pp and DVD. ISBN 0-321-38547-0. Softcover. U.S. $54.99
2D SMARTCyp Reactivity-Based Site of Metabolism Prediction for Major Drug-Metabolizing Cytochrome P450 Enzymes
CheD: Chemical Database Compilation Tool, Internet Server, and Client for SQL Servers
Insights into the Sensitivity of Arginine Concentration to Preserve the Folded Form of Insulin Monomer under Thermal Stress
A Revisited Auditing of the Analytical Abstracts Database
Partner-RBR: Predicting Multitype RNA-Binding Residues Based on Mutual Learning
New Approach to Molecular Docking and Its Application to Virtual Screening of Chemical Databases
New Scoring Functions for Virtual Screening from Molecular Dynamics Simulations with a Quantum-Refined Force-Field (QRFF-MD). Application to Cyclin-Dependent Kinase 2
Assessing Relative Bioactivity of Chemical Substances Using Quantitative Molecular Network Topology Analysis
Real-Number Vertex Invariants and Schultz-Type Indices Based on Eigenvectors of Adjacency and Distance Matrices
Chemical Hieroglyphs: Abstract Depiction of Complex Void Space Topology of Nanoporous Materials
Assessment of the Oral Rat Chronic Lowest Observed Adverse Effect Level Model in TOPKAT, a QSAR Software Package for Toxicity Prediction
Topological Descriptors in Modeling the Antimalarial Activity of 4-(3', 5'-Disubstituted anilino)quinolines
Experimental Designs for Selecting Molecules from Large Chemical Databases
A Fuzzy Cross-Classification of the Chemical Elements, Based on Their Physical, Chemical, and Structural Features
Attracting Cavities 2.0: Improving the Flexibility and Robustness for Small-Molecule Docking
Topology-Enhanced Machine Learning Model (Top-ML) for Anticancer Peptide Prediction
Building a BioChemformatics Database
Creating Customized Shared Databases of Patent Information Using Lotus Notes
Computerized model fitting approach for the NMR analysis of polymers
Mechanistic Insights into the Anaerobic Degradation of Globally Abundant Dihydroxypropanesulfonate Catalyzed by the DHPS-Sulfolyase (HpsG)
Jackknife-Based Selection of Gram-Schmidt Orthogonalized Descriptors in QSAR
A High-Throughput Computational Protocol for Tuning Molecular Properties: Application to ESIPT Chromophores
Predicting Bond Lengths in Planar Benzenoid Polycyclic Aromatic Hydrocarbons: A Chemometric Approach
Estimation of Drug-Target Residence Time by Targeted Molecular Dynamics Simulations
Multistep Reaction Based De Novo Drug Design: Generating Synthetically Feasible Design Ideas
PocketSCP: A Method for Spatiotemporal Topological Visualization and Analysis of Protein Pocket Dynamics
SIRS-SS: A System for Simulating IR/Raman Spectra. 1. Substructure/Subspectrum Correlation
Comparative Evaluation of MMPBSA and XSCORE To Compute Binding Free Energy in XIAP-Peptide Complexes
Data Mining of Supersecondary Structure Homology between Light Chains of Immunogloblins and MHC Molecules: Absence of the Common Conformational Fragment in the Human IgM Rheumatoid Factor
Why Amantadine Loses Its Function in Influenza M2 Mutants: MD Simulations
Coarse-Grained Simulations of Membrane Insertion and Folding of Small Helical Proteins Using the CABS Model
Molecular Principle of Topotecan Resistance by Topoisomerase I Mutations through Molecular Modeling Approaches
Structurally Selective Mechanism of Liver X Receptor Ligand: In Silico and In Vitro Studies
Description of the Electronic Structure of Organic Chemicals Using Semiempirical and Ab Initio Methods for Development of Toxicological QSARs
Deep Learning Approaches for Predicting the Surface Tension of Ionic Liquids
A Method for Substructure Search by Atom-Centered Multilayer Code
Structural Insight into Tetrameric hTRPV1 from Homology Modeling, Molecular Docking, Molecular Dynamics Simulation, Virtual Screening, and Bioassay Validations
cando.py: Open Source Software for Predictive Bioanalytics of Large Scale Drug-Protein-Disease Data
On a Four-Dimensional Representation of DNA Primary Sequences [Journal of Chemical Information and Computer Sciences 43, 532-539 (2003)]
The Concise Connection Table: collected definitions with extensions for stereochemistry and saccharides
Combinatorial QSAR Modeling of Specificity and Subtype Selectivity of Ligands Binding to Serotonin Receptors 5HT1E and 5HT1F
Modeling Antileukemic Activity of Carboquinones with Electrotopological State and Chi Indices
MOFSynth: A Computational Tool toward Synthetic Likelihood Predictions of MOFs
Development and implementation of Peer Review Plus: a computer-based tracking system for editorial offices
Fluorine-Fluorine Spin-Spin Coupling Constants in Aromatic Compounds: Correlations with the Delocalization Index and with the Internuclear Separation
Enumeration, Nomenclature, and Stability Rules of Carbon Nanobelts
Characterization of the Dielectric Constant in the Trichoderma reesei Cel7B Active Site
Defining the Specificity of Carbohydrate-Protein Interactions by Quantifying Functional Group Contributions
An efficient approach toward a flexible and general knowledge definition and program control language system for a synthesis-planning program
Binding Free Energy Calculations of Bilayer Graphenes Using Molecular Dynamics
Conformational and Reaction Dynamic Coupling in Histidine Kinases: Insights from Hybrid QM/MM Simulations
Scaling Predictive Modeling in Drug Development with Cloud Computing
MYTHOS: A Python Interface for Surface Crystal Structure Prediction of Organic Semiconductors
Self-Supervised Contrastive Molecular Representation Learning with a Chemical Synthesis Knowledge Graph
Comparative Evaluation of 3D Virtual Ligand Screening Methods: Impact of the Molecular Alignment on Enrichment
Rapid Flexible Docking Using a Stochastic Rotamer Library of Ligands
Inductive Electronegativity Scale. Iterative Calculation of Inductive Partial Charges
On-the-Fly Integration of Data from a Spin-Diffusion-Based NMR Experiment into Protein-Ligand Docking
Structural Analysis and Identification of Colloidal Aggregators in Drug Discovery
TOSCA: a topological synthesis design by computer application
Identification of Novel Androgen Receptor Antagonists Using Structure- and Ligand-Based Methods
Design and Synthesis of New Antioxidants Predicted by the Model Developed on a Set of Pulvinic Acid Derivatives
Coarctate transition states: the discovery of a reaction principle
Monte Carlo Simulations of HIV Capsid Protein Homodimer
Augmented and Programmatically Optimized LLM Prompts Reduce Chemical Hallucinations
Developments in Patents Documentation in Europe during the Last Decade
SSIF-Affinity: Multimodal Deep Learning of Sequence-Structure Features for Precise Protein-Protein Binding Affinity Prediction
GLARE: A New Approach for Filtering Large Reagent Lists in Combinatorial Library Design Using Product Properties
Models for Identification of Erroneous Atom-to-Atom Mapping of Reactions Performed by Automated Algorithms
iPADD: A Computational Tool for Predicting Potential Antidiabetic Drugs Using Machine Learning Algorithms
LiCABEDS II. Modeling of Ligand Selectivity for G-Protein-Coupled Cannabinoid Receptors
The Footprint Sorting Problem
Chemical Similarity Using Physiochemical Property Descriptors
A Feature Selection Technique for Binary Infrared Spectra
Investigation of DNA-Binding Properties of an Aminoglycoside-Polyamine Library Using Quantitative Structure-Activity Relationship (QSAR) Models
On the Application of Good-Turing Statistics to Quantify Convergence of Biomolecular Simulations
Shape-similarity measures for molecular bodies: A 3D topological approach to quantitative shape-activity relations
Catalytic Mechanism of the Ubiquitin-Like NEDD8 Transfer in RING E3-E2∼NEDD8-Target Complex from QM/MM Free Energy Simulations
Hydrogen-Bond Accepting Properties of New Heteroaromatic Ring Chemical Motifs: A Theoretical Study
Explainable Molecular Sets: Using Information Theory to Generate Meaningful Descriptions of Groups of Molecules
Building Quantitative Structure-Activity Relationship Models Using Bayesian Additive Regression Trees
On Analytical Corrections for Restraints in Absolute Binding Free Energy Calculations
Hom -Complex-Based Machine Learning (HCML) for the Prediction of Protein-Protein Binding Affinity Changes upon Mutation
Algorithmic generation of Chemical Abstracts Index Names, 1. General design
Molecular Dynamics Simulations of Membrane-Bound STIM1 to Investigate Conformational Changes during STIM1 Activation upon Calcium Release
A Neural Network Approach to the Detection of Nuclear Material Losses
Virtual Screening and Prediction of Site of Metabolism for Cytochrome P450 1A2 Ligands
PPAP: A Protein-protein Affinity Predictor Incorporating Interfacial Contact-Aware Attention
Toward Prediction of Class II Mouse Major Histocompatibility Complex Peptide Binding Affinity: in Silico Bioinformatic Evaluation Using Partial Least Squares, a Robust Multivariate Statistical Technique
Discovery of a Novel DCAF1 Ligand Using a Drug-Target Interaction Prediction Model: Generalizing Machine Learning to New Drug Targets
Computational Study of the Interactions between Guanine Derivatives and Cyclin-Dependent Kinase 2 (CDK2) by CoMFA and QM/MM
Software Review: ChemOffice 2005 Pro by CambridgeSoft
Molecular Similarity for Small Species: Refining the Isoelectronic Index
Molecular Mechanisms Underlying Single Nucleotide Polymorphism-Induced Reactivity Decrease in CYP2D6
Pain-CKB, A Pain-Domain-Specific Chemogenomics Knowledgebase for Target Identification and Systems Pharmacology Research
Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects