yusuke1997/dblp-id-title huggingface dataset:
Molecular Modeling and Simulation of the Peptidoglycan Layer of Gram-Positive Bacteria Staphylococcus aureus
Data Mining the NCI60 to Predict Generalized Cytotoxicity
Condensation polymer information: problems and opportunities
Response-Surface Analyses for Toxicity to Tetrahymena pyriformis: Reactive Carbonyl-Containing Aliphatic Chemicals
Alchemical Binding Free Energy Calculations in AMBER20: Advances and Best Practices for Drug Discovery
Cheminformatic Insight into the Differences between Terrestrial and Marine Originated Natural Products
A Theorem about the Algebraic Structure underlying Orthogonal Graph Invariants
Errata- Applications of Artificial Intelligence for Chemical Inference. XVI. Computer Generation of Vertex-Graphs and Ring Systems
HCLAMCMI: Prediction of circRNA-miRNA Interactions Based on Hypergraph Contrastive Learning and an Attention Mechanism
Multioutput Convolutional Neural Network for Improved Parameter Extraction in Time-Resolved Electrostatic Force Microscopy Data
The Torsion Library: Semiautomated Improvement of Torsion Rules with SMARTScompare
Correlation Analyses on Binding Affinity of Sialic Acid Analogues with Influenza Virus Neuraminidase-1 Using ab Initio MO Calculations on Their Complex Structures
Mathematical Modeling of the Myosin Light Chain Kinase Activation
Predictive Models for Cytochrome P450 Isozymes Based on Quantitative High Throughput Screening Data
QSAR/QSPR and Proprietary Data
A Decade of Indonesian Atmosphere in Computer-Aided Drug Design
Matrix-Product Periodic Systems of Molecules
Biased Diversity for Effective Virtual Screening
PEAS: An Application for Autonomous Precision Conformation Sampling
Improving Prediction Accuracy of Binding Free Energies and Poses of HIV Integrase Complexes Using the Binding Energy Distribution Analysis Method with Flattening Potentials
DeepCLA: A Hybrid Deep Learning Approach for the Identification of Clathrin
ATP-Pred: Prediction of Protein-ATP Binding Residues via Fusion of Residue-Level Embeddings and Kolmogorov-Arnold Network
Information-Theoretic Approach for the Discovery of Design Rules for Crystal Chemistry
Molecular Design of Anticancer Drug Leads Based on Three-Dimensional Quantitative Structure-Activity Relationship
Ion Binding Properties and Dynamics of the bcl-2 G-Quadruplex Using a Polarizable Force Field
Virtual Screening for R-Groups, including Predicted pIC50 Contributions, within Large Structural Databases, Using Topomer CoMFA
Mechanistic Modeling of Lys745 Sulfonylation in EGFR C797S Reveals Chemical Determinants for Inhibitor Activity and Discriminates Reversible from Irreversible Agents
DDLm: A New Dictionary Definition Language
Large-Scale Systematic Analysis of 2D Fingerprint Methods and Parameters to Improve Virtual Screening Enrichments
CHEMO Notation. A Line Notation for Organic Compounds Following IUPAC Nomenclature
Coverage Score: A Model Agnostic Method to Efficiently Explore Chemical Space
Comparative Binding Analysis ofN-Acetylneuraminic Acid in Bovine Serum Albumin and Human α-1 Acid Glycoprotein
Adaptive Ensemble Refinement of Protein Structures in High Resolution Electron Microscopy Density Maps with Radical Augmented Molecular Dynamics Flexible Fitting
Prediction of IC50 Values for ACAT Inhibitors from Molecular Structure
Targeting Protein Pockets with Halogen Bonds: The Role of the Halogen Environment
Visualization of Large-Scale Aqueous Solubility Data Using a Novel Hierarchical Data Visualization Technique
On the Cycle-Dependence of Topological Resonance Energy
Rigidity Strengthening: A Mechanism for Protein-Ligand Binding
ZINC - A Free Database of Commercially Available Compounds for Virtual Screening
Systematic Comparison of Experimental Crystallographic Geometries and Gas-Phase Computed Conformers for Torsion Preferences
Molecular Query Language (MQL)A Context-Free Grammar for Substructure Matching
Identification of Small Molecule-miRNA Associations with Graph Regularization Techniques in Heterogeneous Networks
Structural Role of Uracil DNA Glycosylase for the Recognition of Uracil in DNA Duplexes. Clues from Atomistic Simulations
Enhancing Virtual Screening Performance of Protein Kinases with Molecular Dynamics Simulations
A New Class of Molecular Shape Descriptors, 1. Theory and Properties
3-D QSAR Studies on Histone Deacetylase Inhibitors. A GOLPE/GRID Approach on Different Series of Compounds
4D-QSAR Analysis of a Set of Ecdysteroids and a Comparison to CoMFA Modeling
Predicting Infrared Spectra with Message Passing Neural Networks
Self-Contained Sequence Representation: Bridging the Gap between Bioinformatics and Cheminformatics
BFEE2: Automated, Streamlined, and Accurate Absolute Binding Free-Energy Calculations
Insights into Phenylalanine Derivatives Recognition of VLA-4 Integrin: From a Pharmacophoric Study to 3D-QSAR and Molecular Docking Analyses
Combined Physics- and Machine-Learning-Based Method to Identify Druggable Binding Sites Using SILCS-Hotspots
Melting Temperature Estimation of Imidazole Ionic Liquids with Clustering Methods
Lipase A from Bacillus subtilis : Substrate Binding, Conformational Dynamics, and Signatures of a Lid
Chemogenomics Approaches to Rationalizing the Mode-of-Action of Traditional Chinese and Ayurvedic Medicines
cardioToxCSM : A Web Server for Predicting Cardiotoxicity of Small Molecules
Structural Isosteres of Phosphate Groups in the Protein Data Bank
Machine-Learning-Enabled Thermochemistry Estimator
gmx_ffconv: A Fast, User-Friendly Semi-Automated All-Atom Force Field Converter for GROMACS
SVM Classification and CoMSIA Modeling of UGT1A6 Interacting Molecules
Computing Relative Binding Affinity of Ligands to Receptor: An Effective Hybrid Single-Dual-Topology Free-Energy Perturbation Approach in NAMD
Quantified Dynamics-Property Relationships: Data-Efficient Protein Engineering with Machine Learning of Protein Dynamics
MD-LAIs Software: Computing Whole-Sequence and Amino Acid-Level "Embeddings" for Peptides and Proteins
Molecular View on the i RGD Peptide Binding Mechanism: Implications for Integrin Activity and Selectivity Profiles
Validation and Subsequent Development of the Derek Skin Sensitization Rulebase by Analysis of the BgVV List of Contact Allergens
Quantitative Structure-Activity Relationships for the Aquatic Toxicity of Polar and Nonpolar Narcotic Pollutants
NRIP: A Model for NNRTI-RT Interaction Prediction and Enabling Virtual Screening of Anti-HIV Natural Compounds
Toward Complete Molecular Structure Prediction from Infrared Spectroscopy Using Deep Learning
Correlation between Structure and Normal Boiling Points of Haloalkanes C1-C4 Using Neural Networks
Grand Canonical Free-Energy Calculations of Protein-Ligand Binding
Chemical Information and Computational Modeling of Targeting Hybrid Nucleic Acid Structures of PIM1 Sequences by Synthetic Pyrrole-Imidazole Carboxamide Drugs
Application of Belief Theory to Similarity Data Fusion for Use in Analog Searching and Lead Hopping
In silico Prediction of Total Human Plasma Clearance
An In Silico Explainable Multiparameter Optimization Approach for De Novo Drug Design against Proteins from the Central Nervous System
Catalytic Mechanism of L, D-Transpeptidase 2 from Mycobacterium tuberculosis Described by a Computational Approach: Insights for the Design of New Antibiotics Drugs
Prediction of Properties from Simulations: A Re-examination with Modern Statistical Methods
Growth of Ligand-Target Interaction Data in ChEMBL Is Associated with Increasing and Activity Measurement-Dependent Compound Promiscuity
Comparison of Carbohydrate Force Fields Using Gaussian Accelerated Molecular Dynamics Simulations and Development of Force Field Parameters for Heparin-Analogue Pentasaccharides
Hsp90 Inhibitors, Part 1: Definition of 3-D QSAutogrid/R Models as a Tool for Virtual Screening
Antioxidant and Anticancer Properties of Functionalized Ferrocene with Hydroxycinnamate Derivatives - An Integrated Experimental and Theoretical Study
PySHS: Python Open Source Software for Second Harmonic Scattering
Improving ΔΔG Predictions with a Multitask Convolutional Siamese Network
The Molecular Basis for the Selectivity of Tadalafil toward Phosphodiesterase 5 and 6: A Modeling Study
Identification of the Schistosoma mansoni Molecular Target for the Antimalarial Drug Artemether
BiKi Life Sciences: A New Suite for Molecular Dynamics and Related Methods in Drug Discovery
Algorithms for Unique and Unambiguous Coding and Symmetry Perception of Molecular Structure Diagram. II. Basic Algorithm for Unique Coding and Computation of Symmetry Group
Structural Determination and Hierarchical Evolution of Transition Metal Clusters Based on an Improved Self-Adaptive Differential Evolution with Neighborhood Search Algorithm
Robustness of Biological Activity Spectra Predicting by Computer Program PASS for Noncongeneric Sets of Chemical Compounds
CONFPASS: Fast DFT Re-Optimizations of Structures from Conformation Searches
Polarizable Force Field for Molecular Ions Based on the Classical Drude Oscillator
Synergizing Chemical Structures and Bioassay Descriptions for Enhanced Molecular Property Prediction in Drug Discovery
Traditional Chinese Medicine: A Brief Outline
Comparison of Random Forest and Pipeline Pilot Naïve Bayes in Prospective QSAR Predictions
Multiple Interaction Regions in the Orthosteric Ligand Binding Domain of the α7 Neuronal Nicotinic Acetylcholine Receptor
De Novo Protein Design for Novel Folds Using Guided Conditional Wasserstein Generative Adversarial Networks
Chemical Reactivity as a Tool To Study Carcinogenicity: Reaction between Estradiol and Estrone 3, 4-Quinones Ultimate Carcinogens and Guanine
Benchmarking Different QM Levels for Usage with COSMO-RS
Predictions of BuChE Inhibitors Using Support Vector Machine and Naive Bayesian Classification Techniques in Drug Discovery
Enhancing Specificity and Sensitivity of Pharmacophore-Based Virtual Screening by Incorporating Chemical and Shape Features-A Case Study of HIV Protease Inhibitors
Benchmark of Popular Free Energy Approaches Revealing the Inhibitors Binding to SARS-CoV-2 Mpro
Geometric requirements for reactivity: the simulation of access to reaction centers and the influence of atomic deformation on it
Predicting phosphorus NMR shifts using neural networks
Application of the Linear Interaction Energy Method to Nitric Oxide Synthase Structure-Based Inhibitor Design
SPRESIweb 2.1, a Selective Chemical Synthesis and Reaction Database
Assessing the Growth of Bioactive Compounds and Scaffolds over Time: Implications for Lead Discovery and Scaffold Hopping
Polymer searching in different databases
Impact of Scoring Functions on Enrichment in Docking-Based Virtual Screening: An Application Study on Renin Inhibitors
Insights on the Facet Specific Adsorption of Amino Acids and Peptides toward Platinum
Combined 3D-QSAR Modeling and Molecular Docking Study on Indolinone Derivatives as Inhibitors of 3-Phosphoinositide-Dependent Protein Kinase-1
Estimation of ADME Properties with Substructure Pattern Recognition
Permeability Benchmarking: Guidelines for Comparing in Silico , in Vitro , and in Vivo Measurements
13 C NMR-Distance Matrix Descriptors: Optimal Abstract 3D Space Granularity for Predicting Estrogen Binding
The Catch-22 of Predicting hERG Blockade Using Publicly Accessible Bioactivity Data
Knowledge-Based Approach to de Novo Design Using Reaction Vectors
Numerical Study of Tetrahedral Bond Angles
Accurate Estimation of pKb Values for Amino Groups from Surface Electrostatic Potential (VS, min) Calculations: The Isoelectric Points of Amino Acids as a Case Study
Source of the Ice-Binding Specificity of Antifreeze Protein Type I
Conformational Free Energy Modeling of Druglike Molecules by Metadynamics in the WHIM Space
Handbook of Computational Quantum Chemistry By David B. Cook. Oxford University Press: New York, 1998, 743 pp, ISBN 0-19-850114-5
"Big Data" Fast Chemoinformatics Model to Predict Generalized Born Radius and Solvent Accessibility as a Function of Geometry
Protein Secondary Structure Prediction with SPARROW
Targeting Glioblastoma Stem Cells via EphA2: Structural Insights into the RNA Aptamer A40s for Precision Therapy
Binding Mechanism of Neutralizing Nanobodies Targeting SARS-CoV-2 Spike Glycoprotein
Empirical Scoring Functions for Advanced Protein-Ligand Docking with PLANTS
A Molecular Dynamics Simulation Study of the Effects of βGln114 Mutation on the Dynamic Behavior of the Catalytic Site of the Tryptophan Synthase
Replacement of Protein Binding-Site Waters Contributes to Favorable Halogen Bond Interactions
Computer-Assisted Chemical Research Design. Second Joint Japan-United States Seminar
Development of Both Linear and Nonlinear Methods To Predict the Liquid Viscosity at 20 C of Organic Compounds
Simplified Nomenclature of a Hexagonal Tessellation Lattice Using a Dimension-Increasing Transformation
Modulation of Aβ 1-42 Aggregation by a SARS-CoV-2 Protein Fragment
AlzPlatform: An Alzheimer's Disease Domain-Specific Chemogenomics Knowledgebase for Polypharmacology and Target Identification Research
Analyzing the Molecular Basis of Enzyme Stability in Ethanol/Water Mixtures Using Molecular Dynamics Simulations
Managing the Combinatorial Explosion
Hot-Spot Residue-Based Virtual Screening of Novel Selective Estrogen-Receptor Degraders for Breast Cancer Treatment
Estimating the Water Solubilities of Crystalline Compounds from Their Chemical Structures Alone
Computational Prediction of the Phenotypic Effect of Flavonoids on Adiponectin Biosynthesis
Molecular Polarizability. 1. Relationship to Water Solubility of Alkanes and Alcohols
Accurate Stabilities of Laccase Mutants Predicted with a Modified FoldX Protocol
Costless Performance Improvement in Machine Learning for Graph-Based Molecular Analysis
New Workflow for QSAR Model Development from Small Data Sets: Small Dataset Curator and Small Dataset Modeler. Integration of Data Curation, Exhaustive Double Cross-Validation, and a Set of Optimal Model Selection Techniques
A Quantum Chemical Study of the Catalysis for Cytidine Deaminase: Contribution of the Extra Water Molecule
Global Optimization of Binary Lennard-Jones Clusters Using Three Perturbation Operators
Structure-Based Identification of Naphthoquinones and Derivatives as Novel Inhibitors of Main Protease M pro and Papain-like Protease PL pro of SARS-CoV-2
In Silico Exploration for New Antimalarials: Arylsulfonyloxy Acetimidamides as Prospective Agents
Enumeration and classification of coronoid hydrocarbons
Application of Support Vector Machine to Three-Dimensional Shape-Based Virtual Screening Using Comprehensive Three-Dimensional Molecular Shape Overlay with Known Inhibitors
On-the-Fly QM/MM Docking with Attracting Cavities
CHARMM-GUI Free Energy Calculator for Practical Ligand Binding Free Energy Simulations with AMBER
The Merck Index: An Encyclopedia of Chemicals, Drugs, and Biologicals, Fourteenth Edition Edited by Maryadele J. O'Neil, Patricia E. Heckelman, Cherie B. Koch, and Kristin J. Roman. Merck & Co., Inc.: Whitehouse Station, New Jersey, 2006. xiv + 1756 pp. + tables and indexes; includes CD and Internet access. ISBN 978-0-911910-00-1. Hardcover. U.S. $125.00
Use of 13C NMR Spectrometric Data To Produce a Predictive Model of Estrogen Receptor Binding Activity
Automatic interpretation of infrared spectra: recognition of aromatic substitution patterns using neural networks
Faster Algorithms for Isomer Network Generation
Structural Protein-Ligand Interaction Fingerprints (SPLIF) for Structure-Based Virtual Screening: Method and Benchmark Study
Benchmark Data Set for in Silico Prediction of Ames Mutagenicity
Feature Based Fuzzy Matching of 2D Gel Electrophoresis Images
Deciphering the Catalytic Mechanism of Virginiamycin B Lyase with Multiscale Methods and Molecular Dynamics Simulations
Constructing Innovative Covalent and Noncovalent Compound Libraries: Insights from 3D Protein-Ligand Interactions
A Rational Design, Synthesis, Biological Evaluation and Structure-Activity Relationship Study of Novel Inhibitors against Cyanobacterial Fructose-1, 6-bisphosphate Aldolase
QSAR and SAR Studies on the Reduction of Some Aromatic Nitro Compounds by Xanthine Oxidase
Analysis of Human Carbonic Anhydrase II: Docking Reliability and Receptor-Based 3D-QSAR Study
Linear-Scaling Kernels for Protein Sequences and Small Molecules Outperform Deep Learning While Providing Uncertainty Quantitation and Improved Interpretability
GDP Release from the Open Conformation of Gα Requires Allosteric Signaling from the Agonist-Bound Human β2 Adrenergic Receptor
Theory of polypentagons
Deep Learning for Antimicrobial Peptides: Computational Models and Databases
ChemWindow, Version 2.11
A Novel Structure-Based Multimode QSAR Method Affords Predictive Models for Phosphodiesterase Inhibitors
Multisite Model of Allosterism for the Adenosine A1 Receptor
Automated Generation of Novel Fragments Using Screening Data, a Dual SMILES Autoencoder, Transfer Learning and Syntax Correction
PlayMolecule Glimpse: Understanding Protein-Ligand Property Predictions with Interpretable Neural Networks
Substructure, Subgraph, and Walk Counts as Measures of the Complexity of Graphs and Molecules
Transport Behavior of a Single Ca 2+ , K + , and Na + in a Water-Filled Transmembrane Cyclic Peptide Nanotube
Atomistic Insights into the Stabilization of TDP-43 Protofibrils by ATP
Intermolecular Accessibility: The Meaning of Molecular Connectivity
Spectral Moments of the Edge Adjacency Matrix in Molecular Graphs. 3. Molecules Containing Cycles
Topological Organic Chemistry. 13. Transformation of Graph Adjacency Matrixes to Distance Matrixes
CoMFA and CoMSIA Studies on 1, 3-Bis(benzylidene)-3, 4-dihydro-1 H -naphthalen-2-one, 2, 6-Bis(benzylidene)cyclohexanone, and 3, 5-Bis(benzylidene)-4-piperidone Series of Cytotoxic Compounds
Aromatic-Aromatic Interactions in Proteins: Beyond the Dimer
Chemoinformatic Analysis of a Supertargeted Combinatorial Library of Styryl Molecules
Classification of Energy Dispersion X-ray Spectra of Mineralogical Samples by Artificial Neural Networks
Pharmer: Efficient and Exact Pharmacophore Search
AsteriX: A Web Server To Automatically Extract Ligand Coordinates from Figures in PDF Articles
Chemical information activities: What the future holds
Molecular Design Based on 3D-Pharmacophore. Application to 5-HT4 Receptor
Hierarchical Extended Linkage Method (HELM)'s Deep Dive into Hybrid Clustering Strategies
Development of a Chemical Use Classification System to Facilitate Reporting under the Toxic Substances Control Act
Understanding Data Noise and Uncertainty through Analysis of Replicate Samples in DNA-Encoded Library Selection
Looking for Natural Patterns in Analytical Data, 2. Tracing Local Density with OPTICS
HGANMDA: A Heterogeneous Graph Adversarial Network for Multimodal Microbe-Drug Association Prediction
Comparison of Scaling Methods to Obtain Calibrated Probabilities of Activity for Protein-Ligand Predictions
Helix-Switch Enables C99 Dimer Transition between the Multiple Conformations
ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept, 2. Equations of State on Demand and Dynamic Updates over the Web
Significance Analysis and Multiple Pharmacophore Models for Differentiating P-Glycoprotein Substrates
Encoding of Polycyclic Si-Containing Molecules for Determining Species Uniqueness in Automated Mechanism Generation
Computational Insights into SARS-CoV-2 Main Protease Mutations and Nirmatrelvir Efficacy: The Effects of P132H and P132H-A173V
Molecular Mechanism of S1P Binding and Activation of the S1P1 Receptor
Molecular Modeling of p38α Mitogen-Activated Protein Kinase Inhibitors through 3D-QSAR and Molecular Dynamics Simulations
Wiener and Hyper-Wiener Numbers in a Single Matrix
Data-tagging experiment for energy-related documents at Chemical Abstracts Service
Comprehensive Comparison of Ligand-Based Virtual Screening Tools Against the DUD Data set Reveals Limitations of Current 3D Methods
BitterTranslate: A Natural Language Processing and Machine Learning-Based Framework for Mapping Bitter Taste Receptor Agonism
Prediction of T-Cell Epitopes Using Biosupport Vector Machines
Toward a Computational Ecotoxicity Assay
DEIMoS GUI: An Open-Source User Interface for a High-Dimensional Mass Spectrometry Data Processing Tool
Harmonization of QSAR Best Practices and Molecular Docking Provides an Efficient Virtual Screening Tool for Discovering New G-Quadruplex Ligands
Current Status of Carbohydrates Information in the Protein Data Bank
Umbrella Sampling Simulations of Cardiac Thin Filament Reveal Thermodynamic Consequences of Troponin I Inhibitory Peptide Mutations
AutoShim: Empirically Corrected Scoring Functions for Quantitative Docking with a Crystal Structure and IC 50 Training Data
RED: A Set of Molecular Descriptors Based on Re'nyi Entropy
Structure-Based Discovery of Non-Covalent Triazole-Based Cruzipain Inhibitors with Improved Bioactivity Translation
MOLGAECL: Molecular Graph Contrastive Learning via Graph Auto-Encoder Pretraining and Fine-Tuning Based on Drug-Drug Interaction Prediction
The Literature of Noble Gas Compounds
Computational Science and Engineering Online (CSE-Online): A Cyber-Infrastructure for Scientific Computing
Are Bigger Data Sets Better for Machine Learning? Fusing Single-Point and Dual-Event Dose Response Data for Mycobacterium tuberculosis
Determinants of Neutral Antagonism and Inverse Agonism in the β 2 -Adrenergic Receptor
Beware of R 2 : Simple, Unambiguous Assessment of the Prediction Accuracy of QSAR and QSPR Models
Development and Validation of a Novel Protein-Ligand Fingerprint To Mine Chemogenomic Space: Application to G Protein-Coupled Receptors and Their Ligands
Data Mining and Machine Learning Techniques for the Identification of Mutagenicity Inducing Substructures and Structure Activity Relationships of Noncongeneric Compounds
Automatic Generation of the Chemical Ringcode from a Connectivity Table
Discovery of Bile Acid Derivatives as Potent ACE2 Activators by Virtual Screening and Essential Dynamics
Regulation of JAK2 Activation by Janus Homology 2: Evidence from Molecular Dynamics Simulations
Effect of Input Differences on the Results of Docking Calculations
Characterization of Cyclo-Polyphenacenes
Machine Learning for Sequence and Structure-Based Protein-Ligand Interaction Prediction
Effect of 4-HNE Modification on ZU5-ANK Domain and the Formation of Their Complex with β-Spectrin: A Molecular Dynamics Simulation Study
COATI: Multimodal Contrastive Pretraining for Representing and Traversing Chemical Space
Molecular Dynamics Simulations of the Human Ecto-5′-Nucleotidase (h-ecto-5′-NT, CD73): Insights into Protein Flexibility and Binding Site Dynamics
Enhancing Blood-Brain Barrier Penetration Prediction by Machine Learning-Based Integration of Novel and Existing, In Silico and Experimental Molecular Parameters from a Standardized Database
New Insights into the Opening of the Occluded Ligand-Binding Pocket of Sigma1 Receptor: Binding of a Novel Bivalent RC-33 Derivative
Substitution Effect of the Trifluoromethyl Group on the Bioactivity in Medicinal Chemistry: Statistical Analysis and Energy Calculations
Application of Expert System CISOC-SES to the Structure Elucidation of Complex Natural Products
Enhancing Molecular Shape Comparison by Weighted Gaussian Functions
Physicochemical Stereodescriptors of Atomic Chiral Centers
Molecular Dynamics Simulation by GROMACS Using GUI Plugin for PyMOL
Design and Evaluation of Bonded Atom Pair Descriptors
Computational Probing of the Folding Mechanism of Human Telomeric G-Quadruplex DNA
CSAR Data Set Release 2012: Ligands, Affinities, Complexes, and Docking Decoys
Influence of Coverage Dependence on the Thermophysical Properties of Adsorbates and Its Impact on Microkinetic Models
Understanding the Inhibitory Effect of Highly Potent and Selective Archazolides Binding to the Vacuolar ATPase
General Graph Neural Network-Based Model To Accurately Predict Cocrystal Density and Insight from Data Quality and Feature Representation
Virtual Screening with a Structure-Based Pharmacophore Model to Identify Small-Molecule Inhibitors of CARM1
Deciphering Antifungal Drug Resistance in Pneumocystis jirovecii DHFR with Molecular Dynamics and Machine Learning
A Simple Algorithm for Unique Representation of Chemical Structures-Cyclic/Acyclic Functionalized Achiral Molecules