yusuke1997/dblp-id-title huggingface dataset:
On the Use of Chemical Function-Based Alignments as Input for 3D-QSAR
Investigating the Aryl Hydrocarbon Receptor Agonist/Antagonist Conformational Switch Using Well-Tempered Metadynamics Simulations
Investigations into the Efficiency of Computer-Aided Synthesis Planning
MTPSol: Multimodal Twin Protein Solubility Prediction Architecture Based on Pretrained Models
Editorial - The Changing Nature of Chemical Information Science
Binding Activity Prediction of Cyclin-Dependent Inhibitors
SMILES Extensions for Pattern Matching and Molecular Transformations: Applications in Chemoinformatics
Evaluation of an Experimental Chemistry Preprint Server
Quantitative Structure-Property Relationship Modeling of Electronic Properties of Graphene Using Atomic Radial Distribution Function Scores
Chemical information flow across international borders: problems and solutions
Predicted Structures for Kappa Opioid G-Protein Coupled Receptor Bound to Selective Agonists
An "analysis" of analytical chemistry
Dependence of QSAR Models on the Selection of Trial Descriptor Sets: A Demonstration Using Nanotoxicity Endpoints of Decorated Nanotubes
The Eight Classes of Positive-Curvature Graphitic Nanocones
StaPep: An Open-Source Toolkit for Structure Prediction, Feature Extraction, and Rational Design of Hydrocarbon-Stapled Peptides
Mutations in Parkinson's Disease Associated Protein DJ-1 Alter the Energetics of DJ-1 Dimerization
Alignment-Free Molecular Shape Comparison Using Spectral Geometry: The Framework
D3DistalMutation: a Database to Explore the Effect of Distal Mutations on Enzyme Activity
Efficient Free Energies from a Simplified Electrostatic Embedding QM/MM Approach Based on Electrostatic Potential Fitted Operators
Statistical Analysis of DOE EML QAP Data from 1982 to 1998
Macrocycle Cell Permeability Measured by Solvation Free Energies in Polar and Apolar Environments
Graphical handling of wide-ranging data: graphing of photon cross-section data
Origin 7.0: Scientific Graphing and Data Analysis Software
Structural Descriptors for Subunit Interface Regions in Homodimers: Effect of Lipid Membrane and Secondary Structure Type
ITScore-NL: An Iterative Knowledge-Based Scoring Function for Nucleic Acid-Ligand Interactions
Conformational Coverage by a Genetic Algorithm: Saturation of Conformational Space
Assessing the Scaffold Diversity of Screening Libraries
Proteochemometrics-Based Prediction of Peptide Binding to HLA-DP Proteins
Graphics and natural language interface for a cybernetic analytical instrument
Overcoming Convergence Issues in Free-Energy Calculations of Amide-to-Ester Mutations in the Pin1-WW Domain
Binding Thermodynamics of Fourth-Generation EGFR Inhibitors Revealed by Absolute Binding Free Energy Calculations
A Fuzzy ARTMAP Based on Quantitative Structure-Property Relationships (QSPRs) for Predicting Aqueous Solubility of Organic Compounds
Frequency of even and odd numbers in distance matrixes of trees
Molecular Insights into the MLCK Activation by CaM
Regulatory Mechanics of Constitutive Androstane Receptors: Basal and Ligand-Directed Actions
Properties of New Orthogonal Graph Theoretical Invariants in Structure-Property Correlations
PLS-DA - Docking Optimized Combined Energetic Terms (PLSDA-DOCET) Protocol: A Brief Evaluation
NesT-NABind: a Nested Transformer for Nucleic Acid-Binding Site Prediction on Protein Surface
Assessing hERG Pore Models As Templates for Drug Docking Using Published Experimental Constraints: The Inactivated State in the Context of Drug Block
Systematic Investigation of the Data Set Dependency of Protein Stability Predictors
Elucidating Dynamics of Adenylate Kinase from Enzyme Opening to Ligand Release
Force-Field Induced Bias in the Structure of Aβ 21-30 : A Comparison of OPLS, AMBER, CHARMM, and GROMOS Force Fields
ProtGeoNet-Pocket: A Binding Site Prediction Approach Integrating Sequence, Geometry, and Graph Structure
Classification of Dopamine Antagonists Using TFS-Based Artificial Neural Network
LAN: A Materials Notation for Two-Dimensional Layered Assemblies
Permanental Polynomials of the Smaller Fullerenes
Book Review of Innovate Like Edison: The Success System of America's Greatest Inventor
Improving the LIE Method for Binding Free Energy Calculations of Protein-Ligand Complexes
Comparative Assessment of Scoring Functions on a Diverse Test Set
A Comparison between the Two General Sets of Linear Free Energy Descriptors of Abraham and Klamt
AF3Score: A Score-Only Adaptation of AlphaFold3 for Biomolecular Structure Evaluation
In Silico Enzymatic Synthesis of a 400 000 Compound Biochemical Database for Nontargeted Metabolomics
Top Leads for Swine Influenza A/H1N1 Virus Revealed by Steered Molecular Dynamics Approach
GalaxyGPCRloop: Template-Based and Ab Initio Structure Sampling of the Extracellular Loops of G-Protein-Coupled Receptors
A Program for Linear Regression with a Common Point of Intersection: The Isokinetic Relationship
Extraction of Discontinuous Structure-Activity Relationships from Compound Data Sets through Particle Swarm Optimization
An Interpretable Convolutional Neural Network Framework for Analyzing Molecular Dynamics Trajectories: a Case Study on Functional States for G-Protein-Coupled Receptors
Examining the Feasibility of Using Free Energy Perturbation (FEP+) in Predicting Protein Stability
Enumeration and classification of benzenoid hydrocarbons. 2. Symmetry and regular hexagonal benzenoids
Exploring Structural Requirements for Sigma-1 Receptor Linear Ligands: Experimental and Computational Approaches
Bridging the Gap between Target-Based and Cell-Based Drug Discovery with a Graph Generative Multitask Model
chARpack: The Chemistry Augmented Reality Package
Structure-Based Design of Scaffolds Targeting PDE10A by INPHARMA-NMR
Random Forest Refinement of Pairwise Potentials for Protein-Ligand Decoy Detection
On Graphical and Numerical Characterization of Proteomics Maps
Simulation Techniques in Parametric Hamiltonians
Molecular Dynamics Simulations of the Adenosine A2a Receptor in POPC and POPE Lipid Bilayers: Effects of Membrane on Protein Behavior
Automatic Tailoring and Transplanting: A Practical Method that Makes Virtual Screening More Useful
The Automated Generation of Keywords from Chemical Compound Names: Preparation of a Permuted Name Index with KWIC Layout
Automated Ligand- and Structure-Based Protocol for in Silico Prediction of Human Serum Albumin Binding
AroCageDB: A Web-Based Resource for Aromatic Cage Binding Sites and Their Intrinsic Ligands
Enhanced and Classical MD Simulations Map Aggregation-Prone Regions in the Olfactomedin Domain of Myocilin
Molecular Sparse Representation by a 3D Ellipsoid Radial Basis Function Neural Network via L1 Regularization
Lean-Docking: Exploiting Ligands' Predicted Docking Scores to Accelerate Molecular Docking
The Role of Calcium in Regulating the Conformational Dynamics of d-Galactose/d-Glucose-Binding Protein Revealed by Markov State Model Analysis
Retrospective Benchmarking and Novel Shape-Pharmacophore Based Implementation of the MORLD Method for the Autonomous Optimization of 3-Aroyl-1,4-diarylpyrroles (ARDAP)
Cyclical Conjunction: An Efficient Operator for the Extraction of Cycles from a Graph
Posetic Quantitative Superstructure/Activity Relationships (QSSARs) for Chlorobenzenes
Multilayered Cyclic Fence Graphs: Novel Cubic Graphs Related to the Graphite Network
iBIOMES: Managing and Sharing Biomolecular Simulation Data in a Distributed Environment
FEP-SPell-ABFE: An Open-Source Automated Alchemical Absolute Binding Free-Energy Calculation Workflow for Drug Discovery
On Randic's molecular identification numbers
On the Applicability of Elastic Network Normal Modes in Small-Molecule Docking
Correction to "Identification of a Novel Structural Class of HV1 Inhibitors by Structure-Based Virtual Screening"
CHARMM-GUI LBS Finder & Refiner for Ligand Binding Site Prediction and Refinement
Coarse-Grained Models for Automated Fragmentation and Parametrization of Molecular Databases
The Impacts of the Molecular Education and Research Consortium in Undergraduate Computational Chemistry on the Careers of Women in Computational Chemistry
ADVERPred-Web Service for Prediction of Adverse Effects of Drugs
Computational Chemistry: Reviews of Current Trends. Edited by Jerzy Leszczynski. Volume 1. World Scientific: Singapore, 1996, 271pp. ISBN 981-02-2572-5
Prediction of Molecular Solvation Free Energy Based on the Optimization of Atomic Solvation Parameters with Genetic Algorithm
In Silico Characterization of Structural Distinctions between Isoforms of Human and Mouse Sphingosine Kinases for Accelerating Drug Discovery
Identification of Cryptic Binding Sites Using MixMD with Standard and Accelerated Molecular Dynamics
Multiple-Level Polymer Registration in the DuPont SCION Database
A Brief History of Networking in the U.S
Three-Dimensional Quantitative Structure-Property Relationship (3D-QSPR) Models for Prediction of Thermodynamic Properties of Polychlorinated Biphenyls (PCBs): Enthalpies of Fusion and Their Application to Estimates of Enthalpies of Sublimation and Aqueous Solubilities
DeepBSP - a Machine Learning Method for Accurate Prediction of Protein-Ligand Docking Structures
Structure-Based QSAR Analysis of a Set of 4-Hydroxy-5, 6-dihydropyrones as Inhibitors of HIV-1 Protease: An Application of the Receptor-Dependent (RD) 4D-QSAR Formalism
Role of Water in Molecular Docking Simulations of Cytochrome P450 2D6
Chemical literature data extraction: The CLiDE Project
Generative Chemical Transformer: Neural Machine Learning of Molecular Geometric Structures from Chemical Language via Attention
PyLAT: Python LAMMPS Analysis Tools
Critical Assessment of Artificial Intelligence Methods for Prediction of hERG Channel Inhibition in the "Big Data" Era
Molecular Dynamics Simulations of a Hyperthermophilic and a Mesophilic Protein L30e
Correction to "Exposing the Limitations of Molecular Machine Learning with Activity Cliffs"
Conformational States of E7010 Is Complemented by Microclusters of Water Inside the α, β-Tubulin Core
Scalable Analysis of Dipole Moment Fluctuations for Characterizing Intermolecular Interactions and Structural Stability
Computerized Chemical Information Retrieval Techniques
Vibrational Properties of Metastable Polymorph Structures by Machine Learning
Determination of Partition Coefficient of Spin Probe between Different Lipid Membrane Phases
Accelerating Chemical Database Searching Using Graphics Processing Units
T-Cell Receptor Binding Affects the Dynamics of the Peptide/MHC-I Complex
Models, concepts, theories, and formal languages in chemistry and their use as a basis for computer assistance in chemistry
DCA-MOL: A PyMOL Plugin To Analyze Direct Evolutionary Couplings
Atypical Protonation States in the Active Site of HIV-1 Protease: A Computational Study
Fréchet ChemNet Distance: A Metric for Generative Models for Molecules in Drug Discovery
Dipole Moment Variation Clears Up Electronic Excitations in the π-Stacked Complexes of Fluorescent Protein Chromophores
Analyzing Learned Molecular Representations for Property Prediction
Universal Model Based on the Mobile Order and Disorder Theory for Predicting Lipophilicity and Partition Coefficients in All Mutually Immiscible Two-Phase Liquid Systems
Benchmark of Generic Shapes for Macrocycles
Determination of Topological Equivalence Classes of Atoms and Bonds in C20-C60 Fullerenes Using a New Prolog Coding Program
n P-Collabs: Investigating Counterion-Mediated Bridges in the Multiply Phosphorylated Tau-R2 Repeat
Computer-assisted mechanistic evaluation of organic reactions. 2. Perception of rings, aromaticity, and tautomers
Structure of the Complex between Phosphorylated Substrates and the SCF β-TrCP Ubiquitin Ligase Receptor: A Combined NMR, Molecular Modeling, and Docking Approach
The Sphericity Concept for an Orbit of Bonds. Formulation of Chirogenic Sites in a Homospheric Orbit and of Bond-Differentiating Chiral Reactions with Applications to C60-Adducts
A Comparative Study of Proteomics Maps Using Graph Theoretical Biodescriptors
Convolution Neural Network-Based Prediction of Protein Thermostability
First-Principles Calculation of Photoelectric Property in Upconversion Materials through In3+ Doping
Detailed Mechanism Generation. 2. Aldehydes, Ketones, and Olefins
Discovery of New Inhibitors of Schistosoma mansoni PNP by Pharmacophore-Based Virtual Screening
Cheminformatics Meets Molecular Mechanics: A Combined Application of Knowledge-Based Pose Scoring and Physical Force Field-Based Hit Scoring Functions Improves the Accuracy of Structure-Based Virtual Screening
OpenMM-MiMiC Interface for Efficient and Flexible Multiscale Simulations
Machine Learning-Driven Discovery and Database of Cyanobacteria Bioactive Compounds: A Resource for Therapeutics and Bioremediation
Models of Polychlorinated Dibenzodioxins, Dibenzofurans, and Biphenyls Binding Affinity to the Aryl Hydrocarbon Receptor Developed Using 13C NMR Data
Molecular Framework Analysis of the Generated Database GDB-13s
Applying the Concept of Partially Ordered Sets on the Ranking of Near-Shore Sediments by a Battery of Tests
Binding of Antimicrobial Peptide Indolicidin to DMPC Bilayer Using Replica-Exchange Molecular Dynamics
A Comparative QSAR Study Using Wiener, Szeged, and Molecular Connectivity Indices
Molecular Basis SetsA General Similarity-Based Approach for Representing Chemical Spaces
Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Data Set
The Electronic Structure of Nonpolyhex Carbon Nanotubes
Frontiers in CryoEM Modeling
Protein Dynamics and the Folding Degree
Uniting Cheminformatics and Chemical Theory To Predict the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules
Pretraining Strategies for Structure Agnostic Material Property Prediction
DGMM: A Deep Learning-Genetic Algorithm Framework for Efficient Lead Optimization in Drug Discovery
Retraction of "Challenges in Predicting Aqueous Solubility of Organic Molecules Using the COSMO-RS Model"
Electron Donor-Acceptor Properties of Different Muscarinic Ligands: On the Road to Control Schizophrenia
Interpreting Neural Network Models for Toxicity Prediction by Extracting Learned Chemical Features
Rational Combinatorial Library Design. 3. Simulated Annealing Guided Evaluation (SAGE) of Molecular Diversity: A Novel Computational Tool for Universal Library Design and Database Mining
Utilizing Distillation Curve and Refractive Index to Predict Property of Hydrocarbon Mixtures
A New Machine-Learning Tool for Fast Estimation of Liquid Viscosity. Application to Cosmetic Oils
Ensemble Methods for Classification in Cheminformatics
Computational Assessment of Combination Therapy of Androgen Receptor-Targeting Compounds
The Application of Statistical Methods to Cognate Docking: A Path Forward?
Retrieval of Crystallographically-Derived Molecular Geometry Information
Global Analysis of Heme Proteins Elucidates the Correlation between Heme Distortion and the Heme-Binding Pocket
Toward Automated Simulation Research Workflow through LLM Prompt Engineering Design
Landscape-Based Protein Stability Analysis and Network Modeling of Multiple Conformational States of the SARS-CoV-2 Spike D614G Mutant: Conformational Plasticity and Frustration-Induced Allostery as Energetic Drivers of Highly Transmissible Spike Variants
TableCurve 3.0
Combined 3D-QSAR, Molecular Docking, and Molecular Dynamics Study on Piperazinyl-Glutamate-Pyridines/Pyrimidines as Potent P2Y 12 Antagonists for Inhibition of Platelet Aggregation
Combining Docking Pose Rank and Structure with Deep Learning Improves Protein-Ligand Binding Mode Prediction over a Baseline Docking Approach
Further Properties Derivable from the Matula Number of an Alkane
CONTOUR, a general contour-plotting program for IBM-compatible microcomputers, and its application to peptides
True Accuracy of Fast Scoring Functions to Predict High-Throughput Screening Data from Docking Poses: The Simpler the Better
Synergistic Antimicrobial Mechanism of the Ultrashort Antimicrobial Peptide R 3 W 4 V with a Tadpole-like Conformation
Analysis and Display of the Size Dependence of Chemical Similarity Coefficients
The Models of Proton Assisted and the Unassisted Formation of CGC Base Triplets
Characterization of Fold Diversity among Proteins with the Same Number of Amino Acid Residues
How can parallel algorithms help to find new sequential algorithms?
On Evaluating Molecular-Docking Methods for Pose Prediction and Enrichment Factors
Prediction of the Rodent Carcinogenicity of 60 Pesticides by the DEREKfW Expert System
Assessment of Weak Intermolecular Interactions Across QM/MM Noncovalent Boundaries
Computer-assisted prediction of normal boiling points of pyrans and pyrroles
Prediction of Cytochrome P450 Xenobiotic Metabolism: Tethered Docking and Reactivity Derived from Ligand Molecular Orbital Analysis
JChemTidy: A Tool for Converting Chemical Web Document Collections to an XHTML Representation
Force Field Benchmark of Amino Acids. 2. Partition Coefficients between Water and Organic Solvents
Lead Optimization Using Matched Molecular Pairs: Inclusion of Contextual Information for Enhanced Prediction of hERG Inhibition, Solubility, and Lipophilicity
PoLi : A Virtual Screening Pipeline Based on Template Pocket and Ligand Similarity
CLADE 2.0: Evolution-Driven Cluster Learning-Assisted Directed Evolution
Mining a Chemical Database for Fragment Co-occurrence: Discovery of "Chemical Clichés"
Rapid Adaptation of Chemical Named Entity Recognition Using Few-Shot Learning and LLM Distillation
Structural Characteristics of Glycocins: Unraveling the Role of S-Linked Carbohydrates and Other Structural Elements
An Automated System for the Analysis of G Protein-Coupled Receptor Transmembrane Binding Pockets: Alignment, Receptor-Based Pharmacophores, and Their Application
Genetic Algorithms in Molecular Modeling. Edited by James Devillers. Academic Press: London, 1996, xi + 327 pp, ISBN 0-12-213810-4
Hidden Active Information in a Random Compound Library: Extraction Using a Pseudo-Structure-Activity Relationship Model
Role of Oligosaccharide Chain Polarity in Protein-Glycosaminoglycan Interactions
Effects of 5-Fluorouracil on Erythrocytes in Relation to Its Cardiotoxicity: Membrane Structure and Functioning
Identification of Non-Macrocyclic Small Molecule Inhibitors against the NS3/4A Serine Protease of Hepatitis C Virus through in Silico Screening
Chembench: A Publicly Accessible, Integrated Cheminformatics Portal
Searching Online Chemical Data Repositories via the ChemAgora Portal
FINDSITE comb : A Threading/Structure-Based, Proteomic-Scale Virtual Ligand Screening Approach
Versatile Dimerisation Process of Translocator Protein (TSPO) Revealed by an Extensive Sampling Based on a Coarse-Grained Dynamics Study
Off-Patent Drug Repositioning
HyperChem Release 4.5 for Windows
The Quasi-Bound State as a Predictor of Relative Binding Free Energy
Graph Valence Shells as Molecular Descriptors
NeuralTSNE : A Python Package for the Dimensionality Reduction of Molecular Dynamics Data Using Neural Networks
An Approach to Comparative Analysis of Chromatographic Fingerprints for Assuring the Quality of Botanical Drugs
Discovery of New Selective Human Aldose Reductase Inhibitors through Virtual Screening Multiple Binding Pocket Conformations
Mechanistic Modeling of Monoglyceride Lipase Covalent Modification Elucidates the Role of Leaving Group Expulsion and Discriminates Inhibitors with High and Low Potency
Voronoi Tessellation as a Tool for Predicting the Formation of Deep Eutectic Solvents
Targeting an Old Foe for Cancer: A Molecular Dynamics Perspective to Unravel the Specific Binding Nature of 2-Methoxy Estradiol to Human β-Tubulin Isotypes
Parameterization of Monovalent Ions for the OPC3, OPC, TIP3P-FB, and TIP4P-FB Water Models
Theoretical Studies of the Acid-Base Equilibria in a Model Active Site of the Human 20S Proteasome
Viscosities and Densities of Binary and Ternary Mixtures of Aliphatic and Polyaromatic Hydrocarbons: Pyrene +1-Methylnaphthalene + Dodecane at T = (293.15 to 343.15) K. Experiment and Modeling
From Quantum Chemistry to Networks in Biology: A Graph Spectral Approach to Protein Structure Analyses
Practical Applications of Deep Learning To Impute Heterogeneous Drug Discovery Data
Prediction of Soil Sorption Coefficient of a Diverse Set of Organic Chemicals From Molecular Structure
A Novel Scaffold for Developing Specific or Broad-Spectrum Chitinase Inhibitors
Condensation of Force Field Parameters from Machine Learning Predicted Distributions for High-Throughput Virtual Screening Applications
Scaled Effective One-Electron Method Based on G2 Theory: Results for Aliphatic Alkane Molecules
Lid Closure Mechanism of Yarrowia lipolytica Lipase in Methanol Investigated by Molecular Dynamics Simulation
The blackboard: a strategy for laboratory robotics
Cambridge Crystallographic Data Centre. V. An Integrated System of Printed Indexes
Ligand Binding and Functional Selectivity of l-Tryptophan Metabolites at the Mouse Aryl Hydrocarbon Receptor (mAhR)
Prediction of the Basicities of Pyridines in the Gas Phase and in Aqueous Solution
Detection of Binding Site Molecular Interaction Field Similarities
Exploring the Conformers of an Organic Molecule on a Metal Cluster with Bayesian Optimization
Carbon-13 nuclear magnetic resonance spectrum simulation
Time-Resolved Step-Scan FT-IR Spectroscopy: Focus on Multivariate Curve Resolution
dREL: A Relational Expression Language for Dictionary Methods
Chinese Patent Information: Significant Resources
General Characteristics of Good-List and Bad-List Entries for Structure Generators from Spectra
Generation of stereoisomeric structures using topological information alone
Exploiting Vector Pattern Diversity of Molecular Scaffolds for Cheminformatics Tasks in Drug Discovery
Fundamental Redesign of the TIGER2hs Kernel to Address Severe Parameter Sensitivity
GuacaMol: Benchmarking Models for de Novo Molecular Design
QSPR Prediction of the Stability Constants of Gadolinium(III) Complexes for Magnetic Resonance Imaging
Comprehensive Strategy for Proton Chemical Shift Prediction: Linear Prediction with Nonlinear Corrections
Mechanistic Insights into SARS-CoV-2 Main Protease Inhibition Reveals Hotspot Residues
Calculation of the Solvation Free Energy of Neutral and Ionic Molecules in Diverse Solvents
TF3P: Three-Dimensional Force Fields Fingerprint Learned by Deep Capsular Network
Automated Descriptor Selection for Quantitative Structure-Activity Relationships Using Generalized Simulated Annealing
Proteochemometric Modeling Identifies Chemically Diverse Norepinephrine Transporter Inhibitors
Combined Experimental and Molecular Simulation Study of Insulin-Chitosan Complexation Driven by Electrostatic Interactions
The Structure-Property Models Can Be Improved Using the Orthogonalized Descriptors
Multi-Objective Evolutionary Design of Adenosine Receptor Ligands
Technique for Energy Decomposition in the Study of "Receptor-Ligand" Complexes
AFP-SPTS: An Accurate Prediction of Antifreeze Proteins Using Sequential and Pseudo-Tri-Slicing Evolutionary Features with an Extremely Randomized Tree
Monte Carlo studies of the classifications made by nonparametric linear discriminant functions
Ligand Binding Affinity Prediction for Membrane Proteins with Alchemical Free Energy Calculation Methods
Structure Generation by the Combination of Structure Reduction and Structure Assembly
Uncertainty-Informed Deep Transfer Learning of Perfluoroalkyl and Polyfluoroalkyl Substance Toxicity
Exploring Extended Warheads toward Developing Cysteine-Targeted Covalent Kinase Inhibitors
PepPCBench is a Comprehensive Benchmarking Framework for Protein-Peptide Complex Structure Prediction
Statistical Analysis and Compound Selection of Combinatorial Libraries for Soluble Epoxide Hydrolase
SARS-CoV-2 Main Protease: A Molecular Dynamics Study
From SMILES to Enhanced Molecular Property Prediction: A Unified Multimodal Framework with Predicted 3D Conformers and Contrastive Learning Techniques
Utility-Aware Screening with Clique-Oriented Prioritization
Integrative and Personalized QSAR Analysis in Cancer by Kernelized Bayesian Matrix Factorization
ChemTrove: Enabling a Generic ELN To Support Chemistry through the Use of Transferable Plug-ins and Online Data Sources