yusuke1997/dblp-id-title huggingface dataset:
Trees with Extremal Hyper-Wiener Index: Mathematical Basis and Chemical Applications
Neural Network Studies, 4. Introduction to Associative Neural Networks
Computational Insight into the Allosteric Activation Mechanism of Farnesoid X Receptor
Data-Driven Insights into Porphyrin Geometry: Interpretable AI for Non-Planarity and Aromaticity Analyses
Use of small computers for large computations: enumeration of polyhex hydrocarbons
Assessment of Two Restraint Potentials for Coarse-Grained Chemical-Cross-Link-Assisted Modeling of Protein Structures
Lossless Compression of Chemical Fingerprints Using Integer Entropy Codes Improves Storage and Retrieval
Application of Associative Neural Networks for Prediction of Lipophilicity in ALOGPS 2.1 Program
Quantum Chemical Associations Ligand-Residue: Their Role to Predict Flavonoid Binding Sites in Proteins
Retro-Regression-Another Important Multivariate Regression Improvement
Simple, Efficient, and Scalable Structure-Aware Adapter Boosts Protein Language Models
A Marine Natural Product Database
Design of Multi-Binding-Site Inhibitors, Ligand Efficiency, and Consensus Screening of Avian Influenza H5N1 Wild-Type Neuraminidase and of the Oseltamivir-Resistant H274Y Variant
Search for Non-Nucleoside Inhibitors of HIV-1 Reverse Transcriptase Using Chemical Similarity, Molecular Docking, and MM-GB/SA Scoring
MetalS 2 : A Tool for the Structural Alignment of Minimal Functional Sites in Metal-Binding Proteins and Nucleic Acids
Reduction of Urease Activity by Interaction with the Flap Covering the Active Site
A Consensus Neural Network-Based Technique for Discriminating Soluble and Poorly Soluble Compounds
A Catalytic Perspective on Erythromycin Hydrolysis by Erythromycin Esterase C: Combined CpHMD and QM/MM Metadynamics Study
Condensed structure identification and ring perception
Evaluation of Reagent-Based and Product-Based Strategies in the Design of Combinatorial Library Subsets
Molecular Dynamics Study of the Recognition of Dimethylated CpG Sites by MBD1 Protein
ChiGNN: Interpretable Algorithm Framework of Molecular Chiral Knowledge-Embedding and Stereosensitive Property Prediction
A Family of Ring System-Based Structural Fragments for Use in Structure-Activity Studies: Database Mining and Recursive Partitioning
Classification and Clustering: Using Neural Networks
Novel, Customizable Scoring Functions, Parameterized Using N-PLS, for Structure-Based Drug Discovery
A Divide-and-Conquer Approach to Nanoparticle Global Optimisation Using Machine Learning
CaBind_MCNN: Identifying Potential Calcium Channel Blocker Targets by Predicting Calcium-Binding Sites in Ion Channels and Ion Transporters Using Protein Language Models and Multiscale Feature Extraction
ThermoPred: AI-Enhanced Quantum Chemistry Data Set and ML Toolkit for Thermochemical Properties of API-Like Compounds and Their Degradants
Applied Finite Group Actions By Adalbert Kerber. Springer-Verlag 1999, ISBN 35-4065-9412
Dynamics Based Pharmacophore Models for Screening Potential Inhibitors of Mycobacterial Cyclopropane Synthase
Chemoinformatics Insights on Molecular Jackhammers and Cancer Cells
Using Argumentation for Absolute Reasoning about the Potential Toxicity of Chemicals
Quantitative Relationship between Rate Constants of the Gas-Phase Homolysis of C-X Bonds and Molecular Descriptors
Physicochemical Property Models for Poly- and Perfluorinated Alkyl Substances and Other Chemical Classes
Molecular Docking and 3D-QSAR CoMFA Studies on Indole Inhibitors of GIIA Secreted Phospholipase A 2
On-the-Fly Sequential Design of Simple Peptides
Substructure Isomorphism Matrix
Application of Bioactivity Profile-Based Fingerprints for Building Machine Learning Models
3D-Pharmacophores of Flavonoid Binding at the Benzodiazepine GABAA Receptor Site Using 4D-QSAR Analysis
Experimental Error, Kurtosis, Activity Cliffs, and Methodology: What Limits the Predictivity of Quantitative Structure-Activity Relationship Models?
Prediction of -Turns in Proteins Using the First-Order Markov Models
Closed-Locked and Apo-Resting State Structures of the Human α7 Nicotinic Receptor: A Computational Study
Robust Cross-Validation of Linear Regression QSAR Models
Rationalization of the p K a Values of Alcohols and Thiols Using Atomic Charge Descriptors and Its Application to the Prediction of Amino Acid p K a 's
Iterative Landmark-Based Umbrella Sampling (ILBUS) Protocol for Sampling of Conformational Space of Biomolecules
Structure-Guided Discovery of PD-1/PD-L1 Interaction Inhibitors: Peptide Design, Screening, and Optimization via Computation-Aided Phage Display Engineering
CRDOCK: An Ultrafast Multipurpose Protein-Ligand Docking Tool
Similarity searching on CAS Registry substances. 2. 2D structural similarity
Using Wavelet Analysis To Assist in Identification of Significant Events in Molecular Dynamics Simulations
Basic Overview of Chemoinformatics
Johann Gasteiger - Germany's Pioneer in Chemoinformatics
Assessing the Geometric Diversity of Cytochrome P450 Ligand Conformers by Hierarchical Clustering with a Stop Criterion
FINDSITEcomb2.0: A New Approach for Virtual Ligand Screening of Proteins and Virtual Target Screening of Biomolecules
Excited-State Molecular Electric Properties of Some Biologically Important Purines, Pyrimidines, and Azines: An ab Initio Study
Computational Investigation of the Covalent Inhibition Mechanism of Bruton's Tyrosine Kinase by Ibrutinib
Structural Analysis of Carboline Derivatives As Inhibitors of MAPKAP K2 Using 3D QSAR and Docking Studies
Proton Induced Structural Reorganization of a Few Carbonyl Molecules in the Ground and Excited States
Design, Synthesis, and Molecular Modeling Studies of Novel Coumarin Carboxamide Derivatives as eEF-2K Inhibitors
m5U-HybridNet: Integrating an RNA Foundation Model with CNN Features for Accurate Prediction of 5-Methyluridine Modification Sites
WizePairZ: A Novel Algorithm to Identify, Encode, and Exploit Matched Molecular Pairs with Unspecified Cores in Medicinal Chemistry
Robust Graph Regularized NMF with Dissimilarity and Similarity Constraints for ScRNA-seq Data Clustering
Pseudo-Point Groups and Subsymmetry-Itemized Enumeration for Characterizing the Symmetries of 1, 4-Dioxane and 1, 4-Oxathiane Derivatives
A Fuzzy Classification of the Chemical Elements
Quantum Chemical AM1 Treatment of the Circumscribing Algorithm: Fullerene Growth Mechanism
Nonbonding Orbitals in Fullerenes: Nuts and Cores in Singular Polyhedral Graphs
Computer Storage and Retrieval of Generic Chemical Structures in Patents, 17. Evaluation of the Refined Search
Receptor-Independent 4D-QSAR Analysis of a Set of Norstatine Derived Inhibitors of HIV-1 Protease
Prediction of the Impact Sensitivity by Neural Networks
Topological Index and Thermodynamic Properties, 5. How Can We Explain the Topological Dependency of Thermodynamic Properties of Alkanes with the Topology of Graphs?
The Maximum Common Substructure as a Molecular Depiction in a Supervised Classification Context: Experiments in Quantitative Structure/Biodegradability Relationships
Accurate Solubility Prediction with Error Bars for Electrolytes: A Machine Learning Approach
Assessment of AlphaFold2 for Human Proteins via Residue Solvent Exposure
Optimum graph-theoretical models for enthalpic properties of alkanes
From Handbooks to Databases on the Net: New Solutions and Old Problems in Information Retrieval for Chemists
Analysis of Binding Modes of Antigen-Antibody Complexes by Molecular Mechanics Calculation
Efficient Conformational Sampling of Collective Motions of Proteins with Principal Component Analysis-Based Parallel Cascade Selection Molecular Dynamics
SHINE: Deterministic Many-to-Many Clustering of Molecular Pathways
iANP-EC: Identifying Anticancer Natural Products Using Ensemble Learning Incorporated with Evolutionary Computation
Indexing Scheme and Similarity Measures for Macromolecular Sequences
Validation of the AmpC β-Lactamase Binding Site and Identification of Inhibitors with Novel Scaffolds
Energy Decomposition to Access the Stability Changes Induced by CO Adsorption on Transition-Metal 13-Atom Clusters
Polymer patent information systems could be even better!
Joint Neural Network Interpretation of Infrared and Mass Spectra
Spreadsheet Applications in Chemistry Using Microsoft Excel. By Dermot Diamond and Venita C. A. Hanratty. John Wiley & Sons, 1997, xii+244 pp, ISBN 0-471-14987-2. Excel for Chemists: A Comprehensive Guide. By E. Joseph Billo. Wiley-VCH: New York, 1997, xvi+454 pp, ISBN: 0-471-18896-4
TERRE-TOX: a data base for effects of anthropogenic substances on terrestrial animals
Comparative Analysis of QSAR Models for Predicting p K a of Organic Oxygen Acids and Nitrogen Bases from Molecular Structure
ESSENCE-Dock: A Consensus-Based Approach to Enhance Virtual Screening Enrichment in Drug Discovery
Similarity Calculations Using Two-Dimensional Molecular Representations
Approximating Protein Flexibility through Dynamic Pharmacophore Models: Application to Fatty Acid Amide Hydrolase (FAAH)
Virtual Screening with Generative Topographic Maps: How Many Maps Are Required?
A Negative Cooperativity Mechanism of Human CYP2E1 Inferred from Molecular Dynamics Simulations and Free Energy Calculations
Quantum Machine Learning Algorithms for Drug Discovery Applications
Investigation of the Stability Mechanisms of Eight-Atom Binary Metal Clusters Using DFT Calculations and k-means Clustering Algorithm
Clustering of Large Databases of Compounds: Using the MDL "Keys" as Structural Descriptors
Query Generation to Search for Inhibitors of Enzymatic Reactions
SENECA: A Platform-Independent, Distributed, and Parallel System for Computer-Assisted Structure Elucidation in Organic Chemistry
Reproducing Crystal Binding Modes of Ligand Functional Groups Using Site-Identification by Ligand Competitive Saturation (SILCS) Simulations
Supervised Self-Organizing Maps in Drug Discovery. 1. Robust Behavior with Overdetermined Data Sets
A Simple Protocol for the Comparative Analysis of the Structure and Occurrence of Biochemical Pathways Across Superkingdoms
aRMSD : A Comprehensive Tool for Structural Analysis
Design of New Inorganic Crystals with the Desired Composition Using Deep Learning
ADME Evaluation in Drug Discovery, 7. Prediction of Oral Absorption by Correlation and Classification
Computational Design of Biologically Active Anticancer Peptides and Their Interactions with Heterogeneous POPC/POPS Lipid Membranes
Ultrahigh-Throughput Virtual Screening Strategies against PPI Targets: A Case Study of STAT Inhibitors
Structural Perturbation of Monomers Determines the Amyloid Aggregation Propensity of Calcitonin Variants
Correlating the Molecular Electrostatic Potentials of Some Organic Peroxides with Their Antimalarial Activities
Correction to Prediction and Experimental Confirmation of Novel Peripheral Cannabinoid-1 Receptor Antagonists
Scaffold Topologies. 1. Exhaustive Enumeration up to Eight Rings
Enzymatic P-O Bond Cleavage: Criteria of Dissociative and Associative Mechanisms
Modeling Large Macromolecular Structures Using Promolecular Densities
Deciphering Reaction Determinants of Altered-Activity CYP2D6 Variants by Well-Tempered Metadynamics Simulation and QM/MM Calculations
QComp: A QSAR-Based Imputation Framework for Drug Discovery
Radial Basis Function Network-Based Transform for a Nonlinear Support Vector Machine as Optimized by a Particle Swarm Optimization Algorithm with Application to QSAR Studies
Identification of Symmetries in Molecules and Complexes
Get Your Atoms in Order - An Open-Source Implementation of a Novel and Robust Molecular Canonicalization Algorithm
Unconventional 2D Shape Similarity Method Affords Comparable Enrichment as a 3D Shape Method in Virtual Screening Experiments
Long-Time Oxygen and Superoxide Localization in Arabidopsis thaliana Cryptochrome
Infrared Spectra as Chemical Descriptors for QSAR Models
Probing the Binding Interactions between Chemically Modified siRNAs and Human Argonaute 2 Using Microsecond Molecular Dynamics Simulations
Modeling Androgen Receptor Flexibility: A Binding Mode Hypothesis of CYP17 Inhibitors/Antiandrogens for Prostate Cancer Therapy
Smoothed Potential MD Simulations for Dissociation Kinetics of Etoposide To Unravel Isoform Specificity in Targeting Human Topoisomerase II
Proteomics and Bioinformatics Strategies to Design Countermeasures against Infectious Threat Agents
bbSelect - An Open-Source Tool for Performing a 3D Pharmacophore-Driven Diverse Selection of R-Groups
ACD Labs/LogP dB 3.5 and ChemSketch 3.5
REALISIS: A Medicinal Chemistry-Oriented Reagent Selection, Library Design, and Profiling Platform
Encoding the Core Electrons with Graph Concepts
CateCom: A Practical Data-Centric Approach to Categorization of Computational Models
Molecular Dynamics Investigation on a Series of HIV Protease Inhibitors: Assessing the Performance of MM-PBSA and MM-GBSA Approaches
QSAR Analysis of Hypoglycemic Agents Using the Topological Indices
Quantum Mechanics/Molecular Mechanics Studies on the Catalytic Mechanism of a Novel Esterase (FmtA) of Staphylococcus aureus
Scoring Function Based Approach for Locating Binding Sites and Understanding Recognition Mechanism of Protein-DNA Complexes
AlphaFold3 for Noncanonical Cyclic Peptide Modeling: Hierarchical Benchmarking Reveals Accuracy and Practical Guidelines
Bioactive Conformational Biasing: A New Method for Focusing Conformational Ensembles on Bioactive-Like Conformers
Cholesterol Changes the Mechanisms of Aβ Peptide Binding to the DMPC Bilayer
Machine Learning of Three-Dimensional Protein Structures to Predict the Functional Impacts of Genome Variation
Automated Identification of Molecular Crystals' Packing Motifs
The Rotational Barriers of Groups Containing Silicon in Substituted Benzenes. A Theoretical Approach to the Silicon Substituent Effect
Identification of New Carbonic Anhydrase VII Inhibitors by Structure-Based Virtual Screening
Scaffold Hopping in Drug Discovery Using Inductive Logic Programming
Exploration of Target Synergy in Cancer Treatment by Cell-Based Screening Assay and Network Propagation Analysis
Dynamic Mechanisms of Neutral Amino Acid Exchanger ASCT2 Transporting Substrate Glutamine
Molecular Diversity in Chemical Databases: Comparison of Medicinal Chemistry Knowledge Bases and Databases of Commercially Available Compounds
Residence Time Prediction of Type 1 and 2 Kinase Inhibitors from Unbinding Simulations
Development of Neural Network QSPR Models for Hansch Substituent Constants. 2. Applications in QSAR Studies of HIV-1 Reverse Transcriptase and Dihydrofolate Reductase Inhibitors
SMILES. 2. Algorithm for generation of unique SMILES notation
Quantifying the Hardness of Bioactivity Prediction Tasks for Transfer Learning
Infiltration of Water Molecules into the Oseltamivir-Binding Site of H274Y Neuraminidase Mutant Causes Resistance to Oseltamivir
Strategies to Calculate Water Binding Free Energies in Protein-Ligand Complexes
Elucidation of Conformational States, Dynamics, and Mechanism of Binding in Human κ-Opioid Receptor Complexes
Is There a Functional Role for the Knotted Topology in Protein UCH-L1?
DNA Structural Distortions Induced by a Monofunctional Trinuclear Platinum Complex with Various Cross-Links Using Molecular Dynamics Simulation
Correct Nucleotide Selection Is Confined at the Binding Site of Polymerase Enzymes
Fingerprint Directed Scaffold Hopping for Identification of CCR2 Antagonists
Novel 3D Descriptors Using Excluded Volume: Application to 3D Quantitative Structure-Activity Relationships
Large-Scale Prediction of Beneficial Drug Combinations Using Drug Efficacy and Target Profiles
Conservation of Hot Spots and Ligand Binding Sites in Protein Models by AlphaFold2
Feedback Control of Journal Manuscript Receipts
Empirical Investigation on the Reproducibility of 13C NMR Shift Values
NRBdMF: A Recommendation Algorithm for Predicting Drug Effects Considering Directionality
Are Deterministic Expert Systems for Computer-Assisted Structure Elucidation Obsolete?
Registration-identification of crystalline materials based on lattice and empirical formula
Modeling Active-State Conformations of G-Protein-Coupled Receptors Using AlphaFold2 via Template Bias and Explicit Protein Constrains
Virtual Screening: Is Bigger Always Better? Or Can Small Be Beautiful?
Structure-Based Validation of the 3D-QSAR Technique MaP
ABLNCPP: Attention Mechanism-Based Bidirectional Long Short-Term Memory for Noncoding RNA Coding Potential Prediction
Macrostate Identification from Biomolecular Simulations through Time Series Analysis
Enumeration of Polyhex Hydrocarbons to h = 21
Synergizing Machine Learning, Conceptual Density Functional Theory, and Biochemistry: No-Code Explainable Predictive Models for Mutagenicity in Aromatic Amines
Binding of Cytotoxic Aβ25-35 Peptide to the Dimyristoylphosphatidylcholine Lipid Bilayer
Unraveling the Allosteric Inhibition Mechanism of PTP1B by Free Energy Calculation Based on Umbrella Sampling
A Software Controlled Data Acquisition System for Chemical Relaxation Experiments
Reviews in Computational Chemistry, Volume 13 Edited by Kenny B. Lipkowitz and Donald B. Boyd. Wiley-VCH: New York, 1999, 426 pp, ISBN 0-471-33135-X
Bending of Canonical and G/T Mismatched DNAs
What Could Go Wrong? A Practical Guide to Single-Particle Cryo-EM: From Biochemistry to Atomic Models
Letter from the Editors
Membrane Switch Hypothesis. 2. Domain Structure of Phagocytes in Horses with Recurrent Airway Obstruction
Molecular Dynamics Pinpoint the Global Fluorine Effect in Balanoid Binding to PKCε and PKA
Development of a Quantitative Structure-Activity Relationship Model for Inhibition of Gram-positive Bacterial Cell Growth by Biarylamides
Hit Expansion Approaches Using Multiple Similarity Methods and Virtualized Query Structures
Scoring of Side-Chain Packings: An Analysis of Weight Factors and Molecular Dynamics Structures
Modeling of Halogen-Protein Interactions in Co-Solvent Molecular Dynamics Simulations
A nonunique path connectivity matrix
Can Descriptors of the Electron Density Distribution Help To Distinguish Functional Groups?
Quantification of the Influence of Single-Point Mutations on Haloalkane Dehalogenase Activity: A Molecular Quantum Similarity Study
Using Neural Networks To Predict the Onset of Diabetes Mellitus
Virtual Screening System for Finding Structurally Diverse Hits by Active Learning
VGAE-MCTS: A New Molecular Generative Model Combining the Variational Graph Auto-Encoder and Monte Carlo Tree Search
Quantification, retrieval, and automatic identification of numeric data in organic chemistry journals
Quantitative Determination of Magnetization Exchange Rate Constants from a Series of Two-Dimensional Exchange NMR Spectra
Unraveling the Electric Field-Induced Second Harmonic Generation Responses of Stilbazolium Ion Pairs Complexes in Solution Using a Multiscale Simulation Method
pIChemiSt ─ Free Tool for the Calculation of Isoelectric Points of Modified Peptides
Computer Simulation of a Hard-Rod System: Structural Transitions and Clusters
Docking Ligands into Flexible and Solvated Macromolecules. 5. Force-Field-Based Prediction of Binding Affinities of Ligands to Proteins
Toward Novel Universal Descriptors: Charge Fingerprints
Application of QSPR to Mixtures
Investigation of the Inhibition Mechanism of Xanthine Oxidoreductase by Oxipurinol: A Computational Study
FLAP: GRID Molecular Interaction Fields in Virtual Screening. Validation using the DUD Data Set
A Fully Computational Model for Predicting Percutaneous Drug Absorption
Methyl•••Methyl Interactions in Proteins: Insights from Structural and Computational Studies
Large Language Models as Molecular Design Engines
Quantitative Structure-Property Relationship Modeling of beta -Cyclodextrin Complexation Free Energies
Database Independent Automated Structure Elucidation of Organic Molecules Based on IR, 1H NMR, 13C NMR, and MS Data
Data access subroutine package for spectrometric data bases
Virtual Screening of Chinese Herbs with Random Forest
New Methods for Ligand-Based Virtual Screening: Use of Data Fusion and Machine Learning to Enhance the Effectiveness of Similarity Searching
ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept. 9. Extensible Thermodynamic Constraints for Pure Compounds and New Model Developments
Pynta─An Automated Workflow for Calculation of Surface and Gas-Surface Kinetics
An expert-database system for sample preparation by microwave dissolution. 1. Selection of analytical descriptors
A New Method for Estimation of Homolytic C-H Bond Dissociation Enthalpies
Chemical Domain of QSAR Models from Atom-Centered Fragments
Bisanthracene Bis(dicarboxylic imide)s as Potential Photosensitizers in Photodynamic Therapy: A Theoretical Investigation
Predicting Antimicrobial Activity for Untested Peptide-Based Drugs Using Collaborative Filtering and Link Prediction
DICE: A Monte Carlo Code for Molecular Simulation Including the Configurational Bias Monte Carlo Method
Rationalizing Lead Optimization by Associating Quantitative Relevance with Molecular Structure Modification
Using Pharmacophore Models To Gain Insight into Structural Binding and Virtual Screening: An Application Study with CDK2 and Human DHFR
Molecular ID numbers: by design
iCliff Taylor's Version: Robust and Efficient Activity Cliff Determination
Role of Water Molecules in Protein-Ligand Dissociation and Selectivity Discrimination: Analysis of the Mechanisms and Kinetics of Biomolecular Solvation Using Molecular Dynamics
Fast Evaluation of Chemical Distance by Tabu Search Algorithm
ESPDHot: An Effective Machine Learning-Based Approach for Predicting Protein-DNA Interaction Hotspots
Profile Scaling Increases the Similarity Search Performance of Molecular Fingerprints Containing Numerical Descriptors and Structural Keys
Conformation-Dependent QSPR Models: logP OW
QSAR Analysis of SH2-Binding Phosphopeptides: Using Interaction Energies and Cross-Correlation Coefficients
Predicting the Mutagenic Activity of Nitroaromatics Using Conceptual Density Functional Theory Descriptors and Explainable No-Code Machine Learning Approaches
Imputation of Assay Bioactivity Data Using Deep Learning
Evaluation of AlphaFold 3's Protein-Protein Complexes for Predicting Binding Free Energy Changes upon Mutation
Hyperactive Antifreeze Proteins Promote Ice Growth before Binding to It
Study of Data Set Modelability: Modelability, Rivality, and Weighted Modelability Indexes
Estimating the Effect of Single-Point Mutations on Protein Thermodynamic Stability and Analyzing the Mutation Landscape of the p53 Protein
Data-Driven Generation of Conformational Ensembles and Ternary Complexes for PROTAC and Other Chimera Systems
Information chemistry in Japan
The Chemical Abstracts Service Chemical Registry System. IV. Use of the Registry System to Support the Preparation of Index Nomenclature
AIScore Chemically Diverse Empirical Scoring Function Employing Quantum Chemical Binding Energies of Hydrogen-Bonded Complexes
Phosphorylation Regulation Mechanism of β2 Integrin for the Binding of Filamin Revealed by Markov State Model
Scaffold Effects on Halogen Bonding Strength
Bonds Fixed by Fixing Bonds
PEP-Patch: Electrostatics in Protein-Protein Recognition, Specificity, and Antibody Developability
Development of a Nicotinic Acetylcholine Receptor nAChR α7 Binding Activity Prediction Model
Distance/Distance Matrixes
Estimation of Absolute Binding Free Energies for Drugs That Bind Multiple Proteins
Solvent Interaction Energy Calculations on Molecular Dynamics Trajectories: Increasing the Efficiency Using Systematic Frame Selection
Computer-aided selection of compounds for antitumor screening: validation of a statistical-heuristic method
A Stoichiometric Approach to Quantitative Structure-Property Relationships (QSPR)
Reinforcing Tunnel Network Exploration in Proteins Using Gaussian Accelerated Molecular Dynamics
A Systematic Analysis of the Binding Affinity between the Pim-1 Kinase and Its Inhibitors Based on the MM/3D-RISM/KH Method
The Use of Computer Based Structure-Activity Relationships in the Risk Assessment of Industrial Chemicals
The Average Wiener Index of Trees and Chemical Trees
Prevention of Leakage in Machine Learning Prediction for Polymer Composite Properties
DockOnSurf: A Python Code for the High-Throughput Screening of Flexible Molecules Adsorbed on Surfaces