yusuke1997/dblp-id-title huggingface dataset:
Impact of the Journal of Chemical Information and Modeling Special Issue on Women in Computational Chemistry
Use of Graph Theory in Thermodynamics of Phase Equilibria
Binding Region of Alanopine Dehydrogenase Predicted by Unbiased Molecular Dynamics Simulations of Ligand Diffusion
Binding Conformation of 2-Oxoamide Inhibitors to Group IVA Cytosolic Phospholipase A 2 Determined by Molecular Docking Combined with Molecular Dynamics
Structure-Based Discovery of Novel Non-nucleosidic DNA Alkyltransferase Inhibitors: Virtual Screening and in Vitro and in Vivo Activities
Calculation of Retention Times of Anthocyanins with Orthogonalized Topological Indices
Systematic Statistical Comparison of Comparative Molecular Similarity Indices Analysis Molecular Fields for Computer-Aided Lead Optimization
A decoding system for a group contribution method
A Graph-Based Genetic Algorithm and Its Application to the Multiobjective Evolution of Median Molecules
ARTS: a flexible laboratory instrument control language
Molecular Mechanism of Beta-Amyloid Aggregation Inhibition by KLVFF
Mechanistic Investigation of Cysteine-Targeted Covalent Inhibition of DJ-1 via MD, QM/MM, and SAPT Computations
A Simple, Reliable, and Fast Monte Carlo Method for Estimating the Uncertainty in Any Computer-Calculated Quantity
In Silico Infrared Characterization of Synthetic Cannabinoids by Quantum Chemistry and Chemometrics
Automatic extraction of ring substructures from a chemical structure. [Erratum to document cited in CA120: 76588]
Similarity Searching in Databases of Flexible 3D Structures Using Autocorrelation Vectors Derived from Smoothed Bounded Distance Matrices
Prion-like Aggregation of the Heptapeptide GNNQQNY into Amyloid Nanofiber Is Governed by Configuration Entropy
MPLBind: Predicting the Effect of Binding Site Point Mutations on Protein-Ligand Binding Affinity Using Protein Large Language Models
Identification of 1, 2, 5-Oxadiazoles as a New Class of SENP2 Inhibitors Using Structure Based Virtual Screening
Recognition Mechanisms between a Nanobody and Disordered Epitopes of the Human Prion Protein: An Integrative Molecular Dynamics Study
Mechanistic Study of Protein Interaction with Natto Inhibitory Peptides Targeting Xanthine Oxidase: Insights from Machine Learning and Molecular Dynamics Simulations
ELViM: Exploring Biomolecular Energy Landscapes through Multidimensional Visualization
Comparative Analysis of Quantum-Mechanical and Standard Single-Structure Protein-Ligand Scoring Functions with MD-Based Free Energy Calculations
4D-QSAR Analysis of a Series of Antifungal P450 Inhibitors and 3D-Pharmacophore Comparisons as a Function of Alignment
SpecSolv: Artificially Intelligent or Artificially Innovative?
Evolutionary Constraints Guide AlphaFold2 in Predicting Alternative Conformations and Inform Rational Mutation Design
A program for the FORWARD generation of synthetic routes
Reoptimization of MDL Keys for Use in Drug Discovery
Role of Enzyme and Active Site Conformational Dynamics in the Catalysis by α-Amylase Explored with QM/MM Molecular Dynamics
Decoding Van der Waals Impact on Chirality Transfer in Perovskite Structures: Density Functional Theory Insights
New Features of Carbohydrate Structure Database Notation (CSDB Linear), As Compared to Other Carbohydrate Notations
Structure-Fate Relationships of Organic Chemicals Derived from the Software Packages E4CHEM and WHASSE
QSAR Model for Predicting Pesticide Aquatic Toxicity
A method for the early identification of loss from a nuclear material inventory
An in Silico Method for Predicting Ames Activities of Primary Aromatic Amines by Calculating the Stabilities of Nitrenium Ions
TIES 2.0: A Dual-Topology Open Source Relative Binding Free Energy Builder with Web Portal
Mechanism of Dual-Site Recognition in a Classic DNA Aptamer
Coverage of Indian Leather Patents in Chemical Abstracts
Classification Tree Models for the Prediction of Blood-Brain Barrier Passage of Drugs
ABCoRT: Retention Time Prediction for Metabolite Identification via Atom-Bond Co-Learning
Reliable and Performant Identification of Low-Energy Conformers in the Gas Phase and Water
Constant-pH Simulation of the Human β 2 Adrenergic Receptor Inactivation
A Genetic Algorithm-Based Ensemble Learning Framework for Drug Combination Prediction
Molecular Topology. 17. Layer Matrixes of Walk Degrees
Mechanistic Basis for GPCR Phosphorylation-Dependent Allosteric Signaling Specificity of β-Arrestin 1 and 2
Local Lazy Regression: Making Use of the Neighborhood to Improve QSAR Predictions
Assignment of EC Numbers to Enzymatic Reactions with MOLMAP Reaction Descriptors and Random Forests
Searching for Patterns of Amino Acids in 3D Protein Structures
SCISSORS: A Linear-Algebraical Technique to Rapidly Approximate Chemical Similarities
Deciphering S100B Allosteric Signaling: The Role of a Peptide Target, TRTK-12, as an Ensemble Modulator
Task-Specific Scoring Functions for Predicting Ligand Binding Poses and Affinity and for Screening Enrichment
Benzenoids with maximum Kekule structure counts for given numbers of hexagons
Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17
Scanning Structure-Activity Relationships with Structure-Activity Similarity and Related Maps: From Consensus Activity Cliffs to Selectivity Switches
Exploration of Enzyme-Ligand Interactions in CYP2D6 & 3A4 Homology Models and Crystal Structures Using a Novel Computational Approach
Calculation of Protein Folding Thermodynamics Using Molecular Dynamics Simulations
ChemWindow
Heuristics from Modeling of Spectral Overlap in Förster Resonance Energy Transfer (FRET)
CS ChemDraw Pro, Version 3.1 for Windows
Computational Strategies for the Generation of Equivalence Classes of Hadamard Matrixes
Steered Molecular Dynamics Simulations Predict Conformational Stability of Glutamate Receptors
Machine Learning Methods for Property Prediction in Chemoinformatics: Quo Vadis ?
Mebendazole's Conformational Space and Its Predicted Binding to Human Heat-Shock Protein 90
Complexity of Guanine Quadruplex Unfolding Pathways Revealed by Atomistic Pulling Simulations
Large-Scale Comparison of Four Binding Site Detection Algorithms
Displaying the structure of molecules by multidimensional plots of their torsion angles
A Graphical Tool for the Prediction of Vicinal Proton-Proton 3 J HH Coupling Constants
An Efficient Monte Carlo Approach to Optimization
Combination of In Silico and In Vitro Screening to Identify Novel Glutamate Carboxypeptidase II Inhibitors
Elucidation of Cryptic and Allosteric Pockets within the SARS-CoV-2 Main Protease
Addressing Imbalanced Classification Problems in Drug Discovery and Development Using Random Forest, Support Vector Machine, AutoGluon-Tabular, and H2O AutoML
A Comparative QSAR Study Using CoMFA, HQSAR, and FRED/SKEYS Paradigms for Estrogen Receptor Binding Affinities of Structurally Diverse Compounds
Correction to "Benchmark of Generic Shapes for Macrocycles"
Molecular Basis of Drug Resistance in A/H1N1 Virus
Documentation of Chemical Reactions. IV. Further Applications of WLN Analysis Programs: A System for Automatic Generation and Retrieval of Information on Chemical Compounds (AGRICC)
Binding Free-Energy Calculation Is a Powerful Tool for Drug Optimization: Calculation and Measurement of Binding Free Energy for 7-Azaindole Derivatives to Glycogen Synthase Kinase-3β
Predicting Binding from Screening Assays with Transformer Network Embeddings
Macromedia Dreamweaver 8: Training from the Source By Khristine Annwyn Page. Macromedia Press: Berkeley, CA, 2006, 608 pages and CD-ROM. ISBN 0-321-33626-7. Softcover. US$ 44.99
Insights into the Loop at the E-Selectin Binding Site: From Open to Close Conformation
An encoding system for a group contribution method
The GENE-TOX Program: genetic activity evaluation
Comparative Molecular Dynamics Studies of Human DNA Polymerase η
Target-Based Drug Repositioning Using Large-Scale Chemical-Protein Interactome Data
Novel Inhibitors of SARS-CoV-2 RNA Identified through Virtual Screening
Automated Extracting of Amino Acid Spin Systems in Proteins Using 3D HCCH-COSY/TOCSY Spectroscopy and Constrained Partitioning Algorithm (CPA)
Numerical Performance and Throughput Benchmark for Electronic Structure Calculations in PC-Linux Systems with New Architectures, Updated Compilers, and Libraries
Parent Compound Handbook-Successor to The Ring Index
Surface Assessment via Grid Evaluation (SuAVE) for Every Surface Curvature and Cavity Shape
A Simple Tree-Structured Line Formula Notation for Representing Molecular Topology
Prediction of Biological Targets for Compounds Using Multiple-Category Bayesian Models Trained on Chemogenomics Databases
Polypharmacology Browser PPB2: Target Prediction Combining Nearest Neighbors with Machine Learning
Coarse-Grained Prediction of Peptide Binding to G-Protein Coupled Receptors
Generation of a Focused Set of GSK Compounds Biased toward Ligand-Gated Ion-Channel Ligands
Compact molecular codes
Data-Driven Prediction of Configurational Stability of Molecule-Adsorbed Heterogeneous Catalysts
Correction to Molecular Dynamics in Mixed Solvents Reveals Protein-Ligand Interactions, Improves Docking and Allows Accurate Binding Free Energy Predictions
Computational Determination of Potential Inhibitors of SARS-CoV-2 Main Protease
Three-Dimensional Quantitative Structure-Property Relationship (3D-QSPR) Models for Prediction of Thermodynamic Properties of Polychlorinated Biphenyls (PCBs): Enthalpy of Sublimation
Ligand-Based Virtual Screening Using Graph Edit Distance as Molecular Similarity Measure
Consensus Molecular Alignment Based on Generalized Procrustes Analysis
Fitting Atomic Structures into Cryo-EM Maps by Coupling Deep Learning-Enhanced Map Processing with Global-Local Optimization
Structural Stability Predicts the Binding Mode of Protein-Ligand Complexes
Development and Validation of Empirical Force Field Parameters for Netropsin
Combinatorics of cluster enumeration
Influenza Virus Neuraminidase Inhibitors: Generation and Comparison of Structure-Based and Common Feature Pharmacophore Hypotheses and Their Application in Virtual Screening
Automatic Generation of Complementary Descriptors with Molecular Graph Networks
Learning to Predict Chemical Reactions
Atomic-Level View of the Functional Transition in Vertebrate Hemoglobins: The Case of Antarctic Fish Hbs
Structure, Dynamics and Solvation of HIV-1 Protease/Saquinavir Complex in Aqueous Solution and Their Contributions to Drug Resistance: Molecular Dynamic Simulations
How Does the Proliferating Cell Nuclear Antigen Modulate Binding Specificity to Multiple Partner Proteins?
Development of a Fingerprint Reduction Approach for Bayesian Similarity Searching Based on Kullback-Leibler Divergence Analysis
MutPNI: A Unified Model Architecture for Accurately Predicting the Effects of Mutations on Protein-Nucleic Acid Interactions
Epitopes of Protein Binders Are Related to the Structural Flexibility of a Target Protein Surface
MLR Data-Driven for the Prediction of Infinite Dilution Activity Coefficient of Water in Ionic Liquids (ILs) Using QSPR-Based COSMO Descriptors
Ligand-Optimized Homology Models of D 1 and D 2 Dopamine Receptors: Application for Virtual Screening
Mining Electronic Laboratory Notebooks: Analysis, Retrosynthesis, and Reaction Based Enumeration
Modeling the Structure-Activity Relationship of Arbidol Derivatives and Other SARS-CoV-2 Fusion Inhibitors Targeting the S2 Segment of the Spike Protein
Potential and Limitations of Ensemble Docking
Impact of Varying Velocities and Solvation Boxes on Alchemical Free-Energy Simulations
Chemical Structure Searching in Derwent's World Patents Index
An Explicit Representation of Molecular Geometry and Topology for Small Molecules
Large Language Model for Automating the Analysis of Cryoprotectants
Predicting pKa Using a Combination of Semi-Empirical Quantum Mechanics and Radial Basis Function Methods
The Impact of Experimental and Calculated Error on the Performance of Affinity Predictions
Selective Activation of GPCRs: Molecular Dynamics Shows Siponimod Binds but Fails To Activate S1PR2, Unlike S1PR1
Using Genetic Algorithms with a Priori Knowledge for Quantitative NMR Signal Analysis
Toward a Comprehensive Treatment of Tautomerism in Chemoinformatics Including in InChI V2
Identifying Novel Inhibitors for Hepatic Organic Anion Transporting Polypeptides by Machine Learning-Based Virtual Screening
Efficient Exploration of Large Combinatorial Chemistry Spaces by Monomer-Based Similarity Searching
In-Silico Skin Model: A Multiscale Simulation Study of Drug Transport
Evolution of Human Receptor Binding Affinity of H1N1 Hemagglutinins from 1918 to 2009 Pandemic Influenza A Virus
EKGDR: An End-to-End Knowledge Graph-Based Method for Computational Drug Repurposing
De Novo Ligand Design to Partially Flexible Active Sites: Application of the ReFlex Algorithm to Carboxypeptidase A, Acetylcholinesterase, and the Estrogen Receptor
Structural and Dynamic Insights into Redundant Function of YTHDF Proteins
Computer Storage and Retrieval of Generic Chemical Structures in Patents, 16. The Refined Search: An Algorithm for Matching Components of Generic Chemical Structures at the Atom-Bond Level
Three Popular Force Fields Predict Consensus Mechanism of Amyloid β Peptide Binding to the Dimyristoylgylcerophosphocholine Bilayer
Relevance of Feature Combinations for Similarity Searching Using General or Activity Class-Directed Molecular Fingerprints
MSA-Regularized Protein Sequence Transformer toward Predicting Genome-Wide Chemical-Protein Interactions: Application to GPCRome Deorphanization
Efficient exact solution of the ring perception problem
Studying the Explanatory Capacity of Artificial Neural Networks for Understanding Environmental Chemical Quantitative Structure-Activity Relationship Models
Deconvolution and Analysis of the 1 H NMR Spectra of Crude Reaction Mixtures
Conformational Landscape of the Di- and Tripeptide Permease A Transport Cycle
Are Homology Models Sufficiently Good for Free-Energy Simulations?
Interactions of Halichondrin B and Eribulin with Tubulin
A Step Forward toward Selective Activation/Inhibition of Bak, a Pro-Apoptotic Member of the Bcl-2 Protein Family: Discovery of New Prospective Allosteric Sites Using Molecular Dynamics
Simulation of the Bottleneck Controlling Access into a Rieske Active Site: Predicting Substrates of Naphthalene 1, 2-Dioxygenase
QSPR Correlation of Melting Point for Drug Compounds Based on Different Sources of Molecular Descriptors
Graph Mining for SAR Transfer Series
The Pharmacophore Kernel for Virtual Screening with Support Vector Machines
In Silico Chemical Library Screening and Experimental Validation of a Novel 9-Aminoacridine Based Lead-Inhibitor of Human S-Adenosylmethionine Decarboxylase
Retrieval Forms and Formats for Environmental Objectives Employing Machine-Readable Biological Information
Including Physics-Informed Atomization Constraints in Neural Networks for Reactive Chemistry
Capturing Crystal Shape Evolution from Molecular Simulations
GRAPH III: A computer program for calculating molecular connectivity indices on microcomputers
qMol: A Web Server for Efficient Molecular Queries Using Fragment-Based Reduced Graphs
Comparison Study of Polar and Nonpolar Contributions to Solvation Free Energy
Quantum Descriptor-Based Machine-Learning Modeling of Thermal Hazard of Cyclic Sulfamidates
Conformational Analysis, Molecular Shape Comparison, and Pharmacophore Identification of Different Allosteric Modulators of Muscarinic Receptors
Clustering a large number of compounds. 1. Establishing the method on an initial sample
Correction to "Combining QM/MM Calculations with Classical Mining Minima to Predict Protein-Ligand Binding Free Energy"
Influence of Search Parameters and Criteria on Compound Selection, Promiscuity, and Pan Assay Interference Characteristics
Comparison of Ring Current Methods for Use in Molecular Modeling Refinement of NMR Derived Three-Dimensional Structures
3D Pharmacophore Mapping Using 4D QSAR Analysis for the Cytotoxicity of Lamellarins Against Human Hormone-Dependent T47D Breast Cancer Cells
Introducing the Review Manuscript Type
A Database-Centric Virtual Chemistry System
Resonance Energy in Graphite
Graph-Mining Algorithm for the Evaluation of Bond Formability
3D QSAR/CoMFA and CoMSIA Studies on Antileukemic Steroidal Esters Coupled with Conformationally Flexible Nitrogen Mustards
Fast Calculation of Quantum Chemical Molecular Descriptors from the Electronegativity Equalization Method
GalaxyDock: Protein-Ligand Docking with Flexible Protein Side-chains
Response to Comment on "The Extent of the Relationship between the Graph-Theoretical and the Geometrical Shape Coefficients of Chemical Compounds"
Deep-Cloud: A Deep Neural Network-Based Approach for Analyzing Differentially Expressed Genes of RNA-seq Data
A Method for Correlations Analysis of Coordinates: Applications for Molecular Conformations
Windows-Based Guided Data Capture Software for Mass-Scale Thermophysical and Thermochemical Property Data Collection
Classification of Inhibitors of Protein Tyrosine Phosphatase 1B Using Molecular Structure Based Descriptors
Method To Assess Packing Quality of Transmembrane α-Helices in Proteins, 1. Parametrization Using Structural Data
gr Predictor: A Deep Learning Model for Predicting the Hydration Structures around Proteins
CovBinderInPDB: A Structure-Based Covalent Binder Database
A comparison of different approaches to Markush structure handling
Pocket v.2: Further Developments on Receptor-Based Pharmacophore Modeling
A Consistent Approach to Tabulation of Evaluated Solubility Data: Application to the Binary Systems RbCl-H 2 O and UO 2 (NO 3 )2-H 2 O
Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis
Handling Genericity in Chemical Structures Using the Markush Darc Software
A Robust Smoothing Approach to Statistical Process Control
Symposium on the Impacts of Copyright Developments on Chemical-Information Transmission and Use. Introduction
Substituted 4, 5′-Bithiazoles as Catalytic Inhibitors of Human DNA Topoisomerase IIα
Adapting CHMTRN (CHeMistry TRaNslator) for a New Use
Automatic Classification of Steels by Processing Energy-Dispersive X-ray Spectra with Artificial Neural Networks
New Insights into the Binding Mode of Melanin Concentrating Hormone Receptor-1 Antagonists: Homology Modeling and Explicit Membrane Molecular Dynamics Simulation Study
Ligand-Based Approach to In Silico Pharmacology: Nuclear Receptor Profiling
Winword
VS-APPLE: A Virtual Screening Algorithm Using Promiscuous Protein-Ligand Complexes
Virtual Screening of PRK1 Inhibitors: Ensemble Docking, Rescoring Using Binding Free Energy Calculation and QSAR Model Development
Prediction of Antileishmanial Compounds: General Model, Preparation, and Evaluation of 2-Acylpyrrole Derivatives
Structural Characterization and Function Prediction of Immunoglobulin-like Fold in Cell Adhesion and Cell Signaling
Development of a Novel Fingerprint for Chemical Reactions and Its Application to Large-Scale Reaction Classification and Similarity
Exploring the Spike-hACE 2 Residue-Residue Interaction in Human Coronaviruses SARS-CoV-2, SARS-CoV, and HCoV-NL63
A Comprehensive Docking Study on the Selectivity of Binding of Aromatic Compounds to Proteins
Build-a-Bio-Strip: An Online Platform for Rapid Toxicity Assessment in Chemical Synthesis
Predicting the Likelihood of Molecules to Act as Modulators of Protein-Protein Interactions
A Strategy Based on Protein-Protein Interface Motifs May Help in Identifying Drug Off-Targets
Molecular Quantum Similarity Measures from Fermi Hole Densities: Modeling Hammett Sigma Constants
"The Mole Environment"-Development and Implementation of Studyware
Quantitative Structure-Activity Relationships for Human Galectin-3 Inhibitors: Insights from Quantum Chemical Interaction Energy Terms
Facilitating CG Simulations with MAD: The MArtini Database Server
QM/NN QSPR Models with Error Estimation: Vapor Pressure and LogP
The Variable Molecular Descriptors Based on Distance Related Matrices
The Plastics Technical Evaluation Center: From Batch to On-Line
Improving Reaction Yield Prediction with Chemical Atom-Level Reaction Learning
MAPOS: a computer program for organic synthesis design based on synthon model of organic chemistry
log-RRIM: Yield Prediction via Local-to-Global Reaction Representation Learning and Interaction Modeling
Study of Chromatographic Retention of Natural Terpenoids by Chemoinformatic Tools
REMD Simulations Reveal the Dynamic Profile and Mechanism of Action of Deleterious, Rescuing, and Stabilizing Perturbations to NBD1 from CFTR
Conformational and Thermodynamic Differences Underlying Wild-Type and Mutant Eleven-Nineteen-Leukemia YEATS Domain Specificity for Epigenetic Marks
Theory of Correlation Tables, 1
MulTFBS: A Spatial-Temporal Network with Multichannels for Predicting Transcription Factor Binding Sites
Ligand-Target Interaction-Based Weighting of Substructures for Virtual Screening
MolLoG: A Molecular Level Interpretability Model Bridging Local to Global for Predicting Drug Target Interactions
Cheap Turns Superior: A Linear Regression-Based Correction Method to Reaction Energy from the DFT
Environment-Specific Force Field for Intrinsically Disordered and Ordered Proteins
Accurate Sampling of Macromolecular Conformations Using Adaptive Deep Learning and Coarse-Grained Representation
Energy Landscapes and Structural Plasticity of Intrinsically Disordered Histones
Simple Method for Identification of Skeletons of Aporphine Alkaloids from 13 C NMR Data Using Artificial Neural Networks
Representation of Molecules by Sequences of Instructions
Protein-Protein Binding Sites Prediction by 3D Structural Similarities
Graphical Representation and Numerical Characterization of H5N1 Avian Flu Neuraminidase Gene Sequence
Systematic Analysis of Enzyme-Catalyzed Reaction Patterns and Prediction of Microbial Biodegradation Pathways
Classification of Diverse Organic Compounds That Induce Chromosomal Aberrations in Chinese Hamster Cells
jSimMacs for GROMACS: A Java Application for Advanced Molecular Dynamics Simulations with Remote Access Capability
Ligand-Based Molecular Modeling Study on a Chemically Diverse Series of Cholecystokinin-B/Gastrin Receptor Antagonists: Generation of Predictive Model
ChemDoodle 6.0
Gaussian Process Approach to Constructing Transferable Force Fields for Thiolate-Protected Gold Nanoclusters
Computational Chemistry on Commodity-Type Computers
Graph Theoretical Approach to Recognition of Structural Similarity in Molecules
Water Migration through Enzyme Tunnels Is Sensitive to the Choice of Explicit Water Model
Heuristics for systematic elucidation of reaction pathways
Development and Validation of a Computational Model Ensemble for the Early Detection of BCRP/ABCG2 Substrates during the Drug Design Stage
Neural Networks Evaluating NMR Data: An Approach To Visualize Similarities and Relationships of Sol-Gel Derived Inorganic-Organic and Organometallic Hybrid Polymers1
Extraction of chemical reaction information from primary journal text using computational linguistics techniques. 1. Lexical and syntactic phases
QSPR Treatment of the Soil Sorption Coefficients of Organic Pollutants
Novel Application of 2D and 3D-Similarity Searches To Identify Substrates among Cytochrome P450 2C9, 2D6, and 3A4
Tertiary Interactions in the Unbound Guanine-Sensing Riboswitch Focus Functional Conformational Variability on the Binding Site
Exploring Conformational Dynamics of the Extracellular Venus flytrap Domain of the GABAB Receptor: A Path-Metadynamics Study
Predicting Serotonin Detection with DNA-Carbon Nanotube Sensors across Multiple Spectral Wavelengths
A New Graph Descriptor for Molecules Containing Cycles. Application as Screening Criterion for Searching Molecular Structures within Large Databases of Organic Compounds
CACHE Challenge #1: Targeting the WDR Domain of LRRK2, A Parkinson's Disease Associated Protein
Using Molecular Fingerprint as Descriptors in the QSPR Study of Lipophilicity
An Analysis of Different Components of a High-Throughput Screening Library
ADME Evaluation in Drug Discovery, 8. The Prediction of Human Intestinal Absorption by a Support Vector Machine
Bootstrap-Based Consensus Scoring Method for Protein-Ligand Docking