yusuke1997/dblp-id-title huggingface dataset:
A Ring-Imbedding Index and Its Use in Substructure Searching
Assessment of the Binding Patterns for Endocrine Disrupting Chemicals in Complex with Estrogen and Androgen Receptors by Leveraging the Asclepios Enalos KNIME Nodes
Substructure searching methods: Old and new
Use of Electron Density Critical Points as Chemical Function-Based Reduced Representations of Pharmacological Ligands
Influence of the Hückel k Parameter on the Pairing of the Eigenvalues of Heteroconjugated Molecules
Identification of Small Molecular Chaperones Binding P23H Mutant Opsin through an In Silico Structure-Based Approach
Perturbation of Lipid Bilayers by Biomimetic Photoswitches Based on Cyclocurcumin
Insights into the Dynamics of the Human Zinc Transporter ZnT8 by MD Simulations
Structural Analysis and Identification of False Positive Hits in Luciferase-Based Assays
SOPHIA, a Knowledge Base-Guided Reaction Prediction System - Utilization of a Knowledge Base Derived from a Reaction Database
Four-Dimensional Structure-Activity Relationship Model to Predict HIV-1 Integrase Strand Transfer Inhibition using LQTA-QSAR Methodology
The NCI Drug Information System. 5. DIS biology module
Pharmacophoric Fingerprint Method (TOPP) for 3D-QSAR Modeling: Application to CYP2D6 Metabolic Stability
Defending Antiviral Cationic Amphiphilic Drugs That May Cause Drug-Induced Phospholipidosis
An Atlas of Forecasted Molecular Data. 1. Internuclear Separations of Main-Group and Transition-Metal Neutral Gas-Phase Diatomic Molecules in the Ground State
Exploring Methamphetamine Nonenantioselectively Targeting Toll-like Receptor 4/Myeloid Differentiation Protein 2 by in Silico Simulations and Wet-Lab Techniques
A New Method for Navigating Optimal Direction for Pulling Ligand from Binding Pocket: Application to Ranking Binding Affinity by Steered Molecular Dynamics
META. 2. A Dictionary Model of Mammalian Xenobiotic Metabolism
Gas to Olive Oil Partition Coefficients: A Linear Free Energy Analysis
Library Enhancement through the Wisdom of Crowds
OSIRIS, an Entirely in-House Developed Drug Discovery Informatics System
Modeling of the Interaction between New Ethidium Derivatives and TAR RNA of HIV-1
Prediction of Normal Boiling Points of Hydrocarbons from Molecular Structure
CAIN: A Computerized Literature System for the Agricultural Sciences
Efficient Generation, Storage, and Manipulation of Fully Flexible Pharmacophore Multiplets and Their Use in 3-D Similarity Searching
Structure-Based and Multiple Potential Three-Dimensional Quantitative Structure-Activity Relationship (SB-MP-3D-QSAR) for Inhibitor Design
Spiral Codes and Goldberg Representations of Icosahedral Fullerenes and Octahedral Analogues
Structure generation by reduction: a new strategy for computer-assisted structure elucidation
Cyclohexane-Based Scaffold Molecules Acting as Anion Transport, Anionophores, via Noncovalent Interactions
Chemical-Text Hybrid Search Engines
Discovery of Novel Nonactive Site Inhibitors of the Prothrombinase Enzyme Complex
Human Estrogen Receptor α Antagonists. Part 1: 3-D QSAR-Driven Rational Design of Innovative Coumarin-Related Antiestrogens as Breast Cancer Suppressants through Structure-Based and Ligand-Based Studies
A Topological Index Based on Distances of Edges of Molecular Graphs
Time-resolved EPR spectroscopy in a Unix environment
Postprocessing of Docked Protein-Ligand Complexes Using Implicit Solvation Models
CSM Software: Continuous Symmetry and Chirality Measures for Quantitative Structural Analysis
Capturing Autoinhibited PDK1 Reveals the Linker's Regulatory Role, Informing Innovative Inhibitor Design
Two-Track Virtual Screening Approach to Identify the Dual Inhibitors of Wild Type and C481S Mutant of Bruton's Tyrosine Kinase
Discovery of Anticancer Hybrid Molecules by Supervised Machine Learning Models and in Vitro Validation in Drug Resistant Chronic Myeloid Leukemia Cells
Novel Virtual Screening Protocol Based on the Combined Use of Molecular Modeling and Electron-Ion Interaction Potential Techniques To Design HIV-1 Integrase Inhibitors
Coarse-Grained Parameterization of Nucleotide Cofactors and Metabolites: Protonation Constants, Partition Coefficients, and Model Topologies
Property-Based Design of GPCR-Targeted Library
Developing an Antituberculosis Compounds Database and Data Mining in the Search of a Motif Responsible for the Activity of a Diverse Class of Antituberculosis Agents
DPMGCDA: Deciphering circRNA-Drug Sensitivity Associations with Dual Perspective Learning and Path-Masked Graph Autoencoder
Computational Study on the Wealth Conformations of Hepatitis C Virus Envelope Glycoprotein 2 and Role of Its Glycan Coat
AutoParams: An Automated Web-Based Tool To Generate Force Field Parameters for Molecular Dynamics Simulations
PerMM: A Web Tool and Database for Analysis of Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules
Walking Backward: Walk Counts of Negative Order
Ring Perception: Proof of a Formula Calculating the Number of the Smallest Rings in Connected Graphs
Lattice Enumeration for Inverse Molecular Design Using the Signature Descriptor
Codes in Platonic, Archimedean, Catalan, and Related Polyhedra: A Model for Maximum Addition Patterns in Chemical Cages
Logistic Classification Models for pH-Permeability Profile: Predicting Permeability Classes for the Biopharmaceutical Classification System
Haptic-Assisted Interactive Molecular Docking Incorporating Receptor Flexibility
The Interrelation of Physicochemical Parameters and Topological Descriptors for a Series of -Blocking Agents
Hodge Decomposition of Single-Cell RNA Velocity
Further Development of a Reaction Generator in the SOPHIA System for Organic Reaction Prediction. Knowledge-Guided Addition of Suitable Atoms and/or Atomic Groups to Product Skeleton
Pitfalls to Avoid in Procuring Patents
JAK3 Inhibitors: Covalent and Noncovalent Interactions of a Cyanamide Group Investigated by Multiscale Free-Energy Simulations
Synchrotron Light Scattering on Nanostructured V/Ce Oxide Films Intercalated with Li + Ions
Correction to "PySHS: Python Open Source Software for Second Harmonic Scattering"
Rational Approaches for the Design of Effective Human Immunodeficiency Virus Type 1 Nonnucleoside Reverse Transcriptase Inhibitors
Exhaustive Generation and Analytical Expressions of Matching Polynomials of Fullerenes C20-C50
Combining Group-Contribution Concept and Graph Neural Networks Toward Interpretable Molecular Property Models
A Cellular Automata Model of Water
Four New Topological Indices Based on the Molecular Path Code
Fitting of Dihedral Terms in Classical Force Fields as an Analytic Linear Least-Squares Problem
Experimentally Guided Structural Modeling and Dynamics Analysis of Hsp90-p53 Interactions: Allosteric Regulation of the Hsp90 Chaperone by a Client Protein
Eccentric Connectivity Index: A Novel Highly Discriminating Topological Descriptor for Structure-Property and Structure-Activity Studies
Classification of Kinase Inhibitors Using BCUT Descriptors
CGBack: Diffusion Model for Backmapping Large-Scale and Complex Coarse-Grained Molecular Systems
HGMMX: Host Gut Microbiota Metabolism Xenobiotics Database
A comparison of different QSAR approaches to modeling CYP450 1A2 inhibition
Erratum for "Development of a New Regression Analysis Method Using Independent Component Analysis"
A Full-Scaled Perspective of K-Ras4B Transformations Modulated by Oncogenic G12D and Phosphorylation in Phase-Segregated Membrane
Personal Experience with Four Kinds of Chemical Structure Drawing Software: Review on ChemDraw, ChemWindow, ISIS/Draw, and ChemSketch
Structure-Activity Study on Antiinflammatory Pyrazole Carboxylic Acid Hydrazide Analogs Using Molecular Connectivity Indices
META, 3. A Genetic Algorithm for Metabolic Transform Priorities Optimization
Documentation of Chemical Reactions. III. Encoding of the Facets
How Accurately Can We Predict the Melting Points of Drug-like Compounds?
WebAuthor 1.0
Molecular topological index: a relation with the Wiener index
Kinase Inhibitor Scaffold Hopping with Deep Learning Approaches
Exploring the pH- and Ligand-Dependent Flap Dynamics of Malarial Plasmepsin II
Discovering Novel and Diverse Iron-Chelators in Silico
Structural Insights into the Human Mitochondrial Pyruvate Carrier Complexes
MEDOC: A Fast, Scalable, and Mathematically Exact Algorithm for the Site-Specific Prediction of the Protonation Degree in Large Disordered Proteins
ELF: An Extended-Lagrangian Free Energy Calculation Module for Multiple Molecular Dynamics Engines
HIV-1 TAR RNA Spontaneously Undergoes Relevant Apo-to-Holo Conformational Transitions in Molecular Dynamics and Constrained Geometrical Simulations
Discriminative Chemical Patterns: Automatic and Interactive Design
Aqueous Biphasic Systems. Partitioning of Organic Molecules: A QSPR Treatment
Conformational Dynamics of the Most Efficient Carboxylase Contributes to Efficient CO 2 Fixation
Automated Adsorption Workflow for Semiconductor Surfaces and the Application to Zinc Telluride
Modeling Purines and Pyrimidines with the Linear Combination of Connectivity Indices-Molecular Connectivity "LCCI-MC" Method
Selected Concepts and Investigations in Compound Classification, Molecular Descriptor Analysis, and Virtual Screening
The Scaffold Tree - Visualization of the Scaffold Universe by Hierarchical Scaffold Classification
Model Building of Antibody-Antigen Complex Structures Using GBSA Scores
Parallel Screening: A Novel Concept in Pharmacophore Modeling and Virtual Screening
A Novel Shape-Feature Based Approach to Virtual Library Screening
Chemical Data Visualization and Analysis with Incremental Generative Topographic Mapping: Big Data Challenge
Halogen Interactions in Protein-Ligand Complexes: Implications of Halogen Bonding for Rational Drug Design
When Yield Prediction Does Not Yield Prediction: An Overview of the Current Challenges
DrugPred: A Structure-Based Approach To Predict Protein Druggability Developed Using an Extensive Nonredundant Data Set
Plasticity of the Binding Site of Renin: Optimized Selection of Protein Structures for Ensemble Docking
Automation of the CHARMM General Force Field (CGenFF) I: Bond Perception and Atom Typing
Feature Selection and Linear/Nonlinear Regression Methods for the Accurate Prediction of Glycogen Synthase Kinase-3β Inhibitory Activities
EncoderMap(II): Visualizing Important Molecular Motions with Improved Generation of Protein Conformations
LigBuilder 2: A Practical de Novo Drug Design Approach
Ab Initio Study of Stability and Strain of Cyclopropane and Its Derivatives
Molecular Assays Simulator to Unravel Predictors Hacking in Goal-Directed Molecular Generations
A Coded Data Bank for Chemical Instrumentation
Assessment of the Cruzain Cysteine Protease Reversible and Irreversible Covalent Inhibition Mechanism
Computational Discovery and Experimental Validation of Inhibitors of the Human Intestinal Transporter OATP2B1
Neural Network-Graph Theory Approach to the Prediction of the Physical Properties of Organic Compounds
Unraveling the Influence of Osmolytes on Water Hydrogen-Bond Network: From Local Structure to Graph Theory Analysis
Peptidic Macrocycles - Conformational Sampling and Thermodynamic Characterization
Clustering tendency in chemical classifications
QSAR Analysis of the Toxicity of Aromatic Compounds to Chlorella v ulgaris in a Novel Short-Term Assay
On the Relation between W '/W Index, Hyper-Wiener Index, and Wiener Number
Leave-Cluster-Out Cross-Validation Is Appropriate for Scoring Functions Derived from Diverse Protein Data Sets
A Text Search System Using Boolean Strategies for the Identification of Infrared Spectra
A Computerized Metabolic Map, 2. Relational Structure, Extended Modeling, and a Graphical Interface
AREA-AFFINITY : A Web Server for Machine Learning-Based Prediction of Protein-Protein and Antibody-Protein Antigen Binding Affinities
Novel GPU Engines for Virtual Screening of Giga-Sized Libraries Identify Inhibitors of Challenging Targets
Test MM-PB/SA on True Conformational Ensembles of Protein-Ligand Complexes
A Bayesian Approach to in Silico Blood-Brain Barrier Penetration Modeling
A new method of computer representation of stereochemistry. Transforming a stereochemical structure into a graph
Modeling the Sterol-Binding Domain of Aster-A Provides Insight into Its Multiligand Specificity
Modeling Boronic Acid Based Fluorescent Saccharide Sensors: Computational Investigation of d-Fructose Binding to Dimethylaminomethylphenylboronic Acid
The Nonpolar Resonance Effects and the Non-Hammett Behaviors
Molecular Docking Screens Using Comparative Models of Proteins
Path-Space Ratio as a Molecular Shape Descriptor of Polymer Conformation
Data-Driven Parametrization of All-Atom Force Fields for Organic Semiconductors
Dual Embedding: A Fine-Tuned Language Model Approach for Accurate Polymer Glass Transition Temperature Prediction
Deciphering Binding Site Conformational Variability of Substrate Promiscuous and Specialist Enzymes
Correction to Force Field Benchmark of Organic Liquids. 2. Gibbs Energy of Solvation
Systemic In Silico Screening in Drug Discovery for Coronavirus Disease (COVID-19) with an Online Interactive Web Server
Molecular Propensity as a Driver for Explorative Reactivity Studies
Adaptive Multicomponent Analysis by Genetic Algorithms
NAOMI: On the Almost Trivial Task of Reading Molecules from Different File formats
Iterative procedure for the generalized graph center in polycyclic graphs
Novel 2D Fingerprints for Ligand-Based Virtual Screening
Mechanical Features of Plasmodium falciparum Acyl Carrier Protein in the Delivery of Substrates
Rule induction for systems predicting biological activity
Full and Partial Agonism of Ionotropic Glutamate Receptors Indicated by Molecular Dynamics Simulations
Topological Distance Based 3D Descriptors for Use in QSAR and Diversity Analysis
Theoretical Evaluation of the Molecular Inclusion Process between Chlordecone and Cyclodextrins: A New Method for Mitigating the Basis Set Superposition Error in the Case of an Implicit Solvation Model
MA'AT : A Web-Based Application to Determine Rotamer Population Distributions in Solution from Nuclear Magnetic Resonance Spin-Coupling Constants
ChemDraw 8 Ultra, Windows and Macintosh Versions
DFT/ECP Study of C-H Activation by (PCP)Ir and (PCP)Ir(H)2 (PCP = 3-1, 3-C6H3(CH2PR2)2). Enthalpies and Free Energies of Associative and Dissociative Pathways
Fractal Fingerprinting of Chromatographic Profiles Based on Wavelet Analysis and Its Application To Characterize the Quality Grade of Medicinal Herbs
Correction to "Interactions between Curcumin Derivatives and Amyloid-β Fibrils: Insights from Molecular Dynamics Simulations"
Successful Identification of Cardiac Troponin Calcium Sensitizers Using a Combination of Virtual Screening and ROC Analysis of Known Troponin C Binders
Indexing Ultrafast Shape-Based Descriptors in MongoDB to Identify TLR4 Pathway Agonists
STACKED - Solvation Theory of Aromatic Complexes as Key for Estimating Drug Binding
Exploring the Reaction Network of Acetic Acid in Supercritical Water via Machine Learning Interatomic Potential
Improving the Performance of Self-Organizing Maps via Growing Representations
Synthesis, Anticancer Activity, Structure-Activity Relationship, and Molecular Modeling Studies of α-Mangostin Derivatives as hERα Inhibitor
Growth vs Diversity: A Time-Evolution Analysis of the Chemical Space
The MultiCASE Program II. Baseline Activity Identification Algorithm (BAIA)
Impact of Surface Water Layers on Protein-Ligand Binding: How Well Are Experimental Data Reproduced by Molecular Dynamics Simulations in a Thermolysin Test Case?
Reaction prediction: the suggestions of the Beppe program
Assessment of Docking Poses: Interactions-Based Accuracy Classification (IBAC) versus Crystal Structure Deviations
CLiDE Pro: The Latest Generation of CLiDE, a Tool for Optical Chemical Structure Recognition
A Perspective on the Slow Vacuolar Channel in Vacuoles from Higher Plant Cells
Algebraic Connections between Topological Indices
Identifying Synergistic Components of Botanical Fungicide Formulations Using Interpretable Graph Neural Networks
pyCOFBuilder: A Python Package for Automated Creation of Covalent Organic Framework Models Based on the Reticular Approach
Computational Study of Anticancer Drug Resistance Caused by 10 Topisomerase I Mutations, Including 7 Camptothecin Analogs and Lucanthone
Computer-assisted structure generation from a gross formula. 5. Toward the solution of the isomorphism problem in generation of chemical graphs: generation of benzenoid hydrocarbons
Toward Guided Mutagenesis: Gaussian Process Regression Predicts MHC Class II Antigen Mutant Binding
VAMMPIRE-LORD: A Web Server for Straightforward Lead Optimization Using Matched Molecular Pairs
ART 2-A for Optimal Test Series Design in QSAR
AlphaSpace: Fragment-Centric Topographical Mapping To Target Protein-Protein Interaction Interfaces
Designing Molecules with Specific Properties from Intercommunicating Hybrid Systems
Comparison of Topological, Shape, and Docking Methods in Virtual Screening
Determination of Urine Saturation with Computer Program Equil 2 As a Method for Estimation of the Risk of Urolithiasis
Literature-Based Generation of Hypotheses on Chemical Composition Using Database Co-occurrence of Chemical Compounds
POLARIS: Path of Least Action Analysis on Energy Landscapes
Too broad generic disclosures: a problem for all
Unraveling the Structural Basis for Antibody Synergy against Escape-Resistant Nipah Virus Mutant
Conditional Molecular Design with Deep Generative Models
Assessing Force Field Potential Energy Function Accuracy via a Multipolar Description of Atomic Electrostatic Interactions in RNA
Machine Learning Integrating Protein Structure, Sequence, and Dynamics to Predict the Enzyme Activity of Bovine Enterokinase Variants
Isocodal and isospectral points, edges, and pairs in graphs and how to cope with them in computerized symmetry recognition
Periodic Systems of Molecules as Elements of Shchukarev's "Supermatrix", i.e. the Chemical Element Periodic System
Advantages of Relative versus Absolute Data for the Development of Quantitative Structure-Activity Relationship Classification Models
Molecular Modeling of the 3D Structure of 5-HT 1A R: Discovery of Novel 5-HT 1A R Agonists via Dynamic Pharmacophore-Based Virtual Screening
New Benchmark for Chemical Nomenclature Software
Role of Halogen Bonds in Thyroid Hormone Receptor Selectivity: Pharmacophore-Based 3D-QSSR Studies
2D-3D Migration of Large Chemical Inventories with Conformational Multiplication. Application of the Genetic Algorithm
MolSHAP: Interpreting Quantitative Structure-Activity Relationships Using Shapley Values of R-Groups
Limitations of Ligand-Only Approaches for Predicting the Reactivity of Covalent Inhibitors
Discovery of Novel Ligands for TNF-α and TNF Receptor-1 through Structure-Based Virtual Screening and Biological Assay
Finding an Optimal Pathway on a Multidimensional Free-Energy Landscape
Rigorous Treatment of Multispecies Multimode Ligand-Receptor Interactions in 3D-QSAR: CoMFA Analysis of Thyroxine Analogs Binding to Transthyretin
Structural and mechanistic aspects of 3C proteases from the picornavirus family
Molecular Dynamics Simulations of Ternary Complexes: Comparisons of LEAFY Protein Binding to Different DNA Motifs
A Compact code for chemical structure storage and retrieval
Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules
Interaction of the Inhibitory Peptides ShK and HmK with the Voltage-Gated Potassium Channel K V 1.3: Role of Conformational Dynamics
Prediction of Aqueous Solubility of Organic Compounds
Evaluation and Use of BCUT Descriptors in QSAR and QSPR Studies
Lipoic Acid and Dihydrolipoic Acid. A Comprehensive Theoretical Study of Their Antioxidant Activity Supported by Available Experimental Kinetic Data
Investigating the Nature of PRM:SH3 Interactions Using Artificial Intelligence and Molecular Dynamics
End-user searching of CAS ONLINE. Results of a cooperative experiment between Imperial Chemical Industries and Chemical Abstracts Service
Combinatorial Chemistry: Synthesis and Application. Edited by Stephen R. Wilson and Anthony W. Czarnik. John Wiley & Sons, 1997, 269 pp, ISBN 0-471-12687-X
Similarity studies. 1. The necessity of analogies in the development of science
Off-Pocket Activity Cliffs: A Puzzling Facet of Molecular Recognition
Transport Properties and Related Thermodynamic Data of Binary Mixtures-Part 3. Qian Dong, Kenneth N. Marsh, Bruce E. Gammon, Ashok K. R. Dewan. American Institute of Chemical Engineers: New York, 1996, 605pp, ISBN 0-8169-0699-8
Pose Prediction Accuracy in Docking Studies and Enrichment of Actives in the Active Site of GSK-3β
Intrinsic Energy Landscapes of Amino Acid Side-Chains
GGAS2SN: Gated Graph and SmilesToSeq Network for Solubility Prediction
Thermochemical Database of Halomethanes, Halosilanes, Halophosphines, and Haloamines
MaterialBrain: High-Performance Material Synthesis Extraction via Human-AI-Curated Few-Shot Large Language Models
Combining Deep Learning Neural Networks with Genetic Algorithms to Map Nanocluster Configuration Spaces with Quantum Accuracy at Low Computational Cost
Quantitative Structure-Activity Relationships in Carboquinones and Benzodiazepines Using Counter-Propagation Neural Networks
A Nonlinear Group Contribution Method for Predicting the Free Energies of Inclusion Complexation of Organic Molecules with - and -Cyclodextrins
Structure-Based Optimization of 10-DEBC Derivatives as Potent and Selective Pim-1 Kinase Inhibitors
Water Bridges Play a Key Role in Affinity and Selectivity for Malarial Protease Falcipain-2
Rapid Identification of X-ray Diffraction Patterns Based on Very Limited Data by Interpretable Convolutional Neural Networks
PPI-Miner: A Structure and Sequence Motif Co-Driven Protein-Protein Interaction Mining and Modeling Computational Method
Size Matters: A Computational Study of Hydrogen Absorption in Ionic Liquids
DNA Sequence Design Based on Template Strategy
Chemically Modified Carbon Nanohorns as Nanovectors of the Cisplatin Drug: A Molecular Dynamics Study
Modeling Enzyme Temperature Stability from Sequence Segment Perspective
MPNTEXT: An Interactive Platform for Automatically Extracting Metal-Polyphenol Networks and Their Applications from Scientific Literature
Machine Learning for Predicting the Drug-to-Antibody Ratio (DAR) in the Synthesis of Antibody-Drug Conjugates (ADCs)
GA Strategy for Variable Selection in QSAR Studies: GA-Based Region Selection for CoMFA Modeling
AcquaAlta: A Directional Approach to the Solvation of Ligand-Protein Complexes
SciFinder Scholar 2006: An Empirical Analysis of Research Topic Query Processing
DynamiSpectra: A Python Software Package and Web Platform for Molecular Dynamics Data Analysis in Computational Biology
Peptide Drug Design Using Alchemical Free Energy Calculation: An Application and Validation on Agonists of Ghrelin Receptor
Energetic and Dynamic Aspects of the Affinity Maturation Process: Characterizing Improved Variants from the Bevacizumab Antibody with Molecular Simulations
SiteRadar: Utilizing Graph Machine Learning for Precise Mapping of Protein-Ligand-Binding Sites
Molecular Dynamics Simulation of the Conformational Preferences of Pseudouridine Derivatives: Improving the Distribution in the Glycosidic Torsion Space
Do Fukui Function Maxima Relate to Sites of Metabolism? A Critical Case Study
Convolutional Embedding of Attributed Molecular Graphs for Physical Property Prediction
The Most Common Chemical Replacements in Drug-Like Compounds
Identification of a Novel Core Structure of Apo-Ido1 Inhibitors Through Virtual Screening and Preliminary Hit Optimization
Role of Conserved Histidine and Serine in the HCXXXXXRS Motif of Human Dual-Specificity Phosphatase 5
In Silico Exploration of the Molecular Mechanism of Cassane Diterpenoids on Anti-inflammatory and Immunomodulatory Activity
Community Reaction Network Reduction for Constructing a Coarse-Grained Representation of Combustion Reaction Mechanisms
Bill MilneEditor, JCICS
TTClust: A Versatile Molecular Simulation Trajectory Clustering Program with Graphical Summaries
Bit-tuple Notation for Trees
AtomNet PoseRanker: Enriching Ligand Pose Quality for Dynamic Proteins in Virtual High-Throughput Screens