yusuke1997/dblp-id-title huggingface dataset:
NP-StructurePredictor: Prediction of Unknown Natural Products in Plant Mixtures
Fragment-Based Prediction of the Clinical Occurrence of Long QT Syndrome and Torsade de Pointes
Correlation of the Side-Chain Hubs with the Functional Residues in DNA Binding Protein Structures
E2EDNA: Simulation Protocol for DNA Aptamers with Ligands
TRPV1 Activation by Anandamide via a Unique Lipid Pathway
CovaDOTS: In Silico Chemistry-Driven Tool to Design Covalent Inhibitors Using a Linking Strategy
Benchmarking In Silico Tools for Cysteine p K a Prediction
On the Calculation of the Molecular Descriptor '/
Interplay between the Enamine and Imine Forms of the Hydrolyzed Imipenem in the Active Sites of Metallo-β-lactamases and in Water Solution
Computational Methods Used to Explore Transport Events in Biological Systems
Discovery of Novel CXCR2 Inhibitors Using Ligand-Based Pharmacophore Models
MHCEpitopeEnergy, a Flexible Rosetta-Based Biotherapeutic Deimmunization Platform
Database of 4 Million Medicinal Chemistry-Relevant Ring Systems
The Electronic Structures and Properties of Open-Ended and Capped Carbon Nanoneedles
Estimation of Parameters of Kinetic Compartmental Models by Use of Computational Neural Networks
Ligand-Based Virtual Screening for Discovery of Indole Derivatives as Potent DNA Gyrase ATPase Inhibitors Active against Mycobacterium tuberculosis and Hit Validation by Biological Assays
Conformations of KRAS4B Affected by Its Partner Binding and G12C Mutation: Insights from GaMD Trajectory-Image Transformation-Based Deep Learning
A Perspective on the Prospective Use of AI in Protein Structure Prediction
Benchmarking the Predictive Power of Ligand Efficiency Indices in QSAR
Scoring by Intermolecular Pairwise Propensities of Exposed Residues (SIPPER): A New Efficient Potential for Protein-Protein Docking
Incorporating Neighboring Protein Features for Enhanced Drug-Target Interaction Prediction: A Comparative Analysis of Similarity-Based Alignment Methods
Graph Convolutional Neural Networks as "General-Purpose" Property Predictors: The Universality and Limits of Applicability
A history of general subject indexing at Chemical Abstracts Service
Cation-π Interactions Greatly Influence Ion Transportability of the Light-Driven Sodium Pump KR2: A Molecular Dynamics Study
Extension of the Z Matrix to Cycle-Containing and Edge-Weighted Molecular Graphs
Coarse-Grained Parameters for Divalent Cations within the SIRAH Force Field
Collaborative Filtering on a Family of Biological Targets
Xerox Desktop Publishing Series-Ventura Publisher Edition (Version 1.1)
How to Model Inter- and Intramolecular Hydrogen Bond Strengths with Quantum Chemistry
Computerized Numeric Data for Polymers
Matching 2D Gel Electrophoresis Images
The inorganic crystal structure data base
First-Principles Molecular Structure Search with a Genetic Algorithm
PandaOmics: An AI-Driven Platform for Therapeutic Target and Biomarker Discovery
DeeplyTough: Learning Structural Comparison of Protein Binding Sites
Ring Closure To Form Metal Chelates in 3D Fragment-Based de Novo Design
Learning to Identify Physiological and Adventitious Metal-Binding Sites in the Three-Dimensional Structures of Proteins by Following the Hints of a Deep Neural Network
Modeling Phospholipidosis Induction: Reliability and Warnings
Distributions of Distances in Information Strings
Hsp90 Inhibitors, Part 2: Combining Ligand-Based and Structure-Based Approaches for Virtual Screening Application
Structure generation on the basis of BCT representation of chemical structures
Analyzing the Triple Density Molecular Quantum Similarity Measures with the INDSCAL Model
In Search of Beautiful Molecules: A Perspective on Generative Modeling for Drug Design
Developing Molecular Identification Numbers by an All-Paths Method
pharmACOphore: Multiple Flexible Ligand Alignment Based on Ant Colony Optimization
Integration of Enhanced Sampling Methods with Saturation Transfer Difference Experiments to Identify Protein Druggable Pockets
Identification of Electrostatic Epitopes in Flavivirus by Computer Simulations: The PROCEEDpKa Method
Benchmarking of Computational Methods for Creation of Retention Models in Quantitative Structure-Retention Relationships Studies
Prediction of Human Liver Microsome Clearance with Chirality-Focused Graph Neural Networks
Predicting Polypharmacology by Binding Site Similarity: From Kinases to the Protein Universe
GGL-Tox: Geometric Graph Learning for Toxicity Prediction
Guided Docking as a Data Generation Approach Facilitates Structure-Based Machine Learning on Kinases
Check Your Confidence: Size Really Does Matter
An Exponentially Fitted Method for the Numerical Solution of the Schrödinger Equation
A Comparison of On-Line and Manual Modes in Searching Chemical Abstracts for Specific Compounds
Molecular Modeling on Pyrimidine-Urea Inhibitors of TNF-α Production: An Integrated Approach Using a Combination of Molecular Docking, Classification Techniques, and 3D-QSAR CoMSIA
DeepPocket: Ligand Binding Site Detection and Segmentation using 3D Convolutional Neural Networks
Upgrading and Validation of the AMBER Force Field for Histidine and Cysteine Zinc(II)-Binding Residues in Sites with Four Protein Ligands
In Silico Positional Analogue Scanning with Amber GPU-TI
MGNDTI: A Drug-Target Interaction Prediction Framework Based on Multimodal Representation Learning and the Gating Mechanism
The grammar of Markush structure searching: vocabulary vs. syntax
Proximity Graph Networks: Predicting Ligand Affinity with Message Passing Neural Networks
Approximate Derivative Calculated by Using Continuous Wavelet Transform
Information Sources on Post-Grant Actions to Pharmaceutical Patents
SIRS-SS: A System for Simulating IR/Raman Spectra, 2. Procedures and Performance
Benchmark Data Sets for Structure-Based Computational Target Prediction
PPI-Hotspot DB : Database of Protein-Protein Interaction Hot Spots
MOCapsNet: Multiomics Data Integration for Cancer Subtype Analysis Based on Dynamic Self-Attention Learning and Capsule Networks
Digital Data Repositories in Chemistry and Their Integration with Journals and Electronic Notebooks
Book Review of Inspired CSS: Styling for a Beautiful Web (Video)
Explainable Supervised Machine Learning Model To Predict Solvation Gibbs Energy
Improvements in Derwent Plasdoc system
2D Structure Depiction
Fundamentals of Chemistry (3rd ed.) By Ralph A. Burns. Prentice-Hall: Upper Saddle River, NJ, 1999, 744 pp, ISBN 0-13-918665-4
Benchmarking the Ability of Common Docking Programs to Correctly Reproduce and Score Binding Modes in SARS-CoV-2 Protease Mpro
Code Sharing in the Open Science Era
Substructure Mining of GPCR Ligands Reveals Activity-Class Specific Functional Groups in an Unbiased Manner
CoMFA Modeling of Enzyme Kinetics: K m Values for Sulfation of Diverse Phenolic Substrates by Human Catecholamine Sulfotransferase SULT1A3
Molecular Modeling on the PC By Matthew F. Schlecht. Wiley-VCH: New York, 1998, xviii + 763 pp, ISBN 0-471-18567-1
Local Indices for Similarity Analysis (LISA) - A 3D-QSAR Formalism Based on Local Molecular Similarity
Using Ensembles to Classify Compounds for Drug Discovery
Cyclic Peptide Linker Design and Optimization by Molecular Dynamics Simulations
Effect of Lysine-28 Side-Chain Acetylation on the Nanomechanical Behavior of Alzheimer Amyloid beta25-35 Fibrils
Structure-Based Virtual Screening to Discover Potential Lead Molecules for the SARS-CoV-2 Main Protease
Peptaloid: A Comprehensive Database for Exploring Peptide Alkaloid
COVID-19 Knowledge Extractor (COKE): A Curated Repository of Drug-Target Associations Extracted from the CORD-19 Corpus of Scientific Publications on COVID-19
A Geodesic Framework for Analyzing Molecular Similarities
Kekulé Count in Capped Zigzag Boron-Nitride Nanotubes
RealVS: Toward Enhancing the Precision of Top Hits in Ligand-Based Virtual Screening of Drug Leads from Large Compound Databases
Representation of Molecular Configurations by CAST Coding Method
Nanoporous Carbon Allotropes by Septupling Map Operations
Interaction of Arginine and Tryptophan-Rich Short Antimicrobial Peptides with Membrane Models: A Combined Fluorescence, Simulations, and Theoretical Approach
Assessing Molecular Docking Tools for Relative Biological Activity Prediction: A Case Study of Triazole HIV-1 NNRTIs
Reading PDB: Perception of Molecules from 3D Atomic Coordinates
Conformation specification of chemical structures in computer programs
MFDSMC: Accurate Identification of Cancer-Driver Synonymous Mutations Using Multiperspective Feature Representation Learning
Bias-Correction of Regression Models: A Case Study on hERG Inhibition
HyFactor: A Novel Open-Source, Graph-Based Architecture for Chemical Structure Generation
Theoretical Studies and Design Strategies of Highly Efficient Two-Photon Excited Fluorescent Probes for Hydrogen Sulfide Detection through Simulation of Excited-State Dynamics
PubChemQC Project: A Large-Scale First-Principles Electronic Structure Database for Data-Driven Chemistry
DEL-Dock: Molecular Docking-Enabled Modeling of DNA-Encoded Libraries
Theoretical Study of a Two-Photon Fluorescent Probe Based on Nile Red Derivatives with Controllable Fluorescence Wavelength and Water Solubility
Better than Random? The Chemotype Enrichment Problem
Computer simulation of deuterium NMR lineshapes
Neural Network Modeling for Estimation of Partition Coefficient Based on Atom-Type Electrotopological State Indices
Scoring and Lessons Learned with the CSAR Benchmark Using an Improved Iterative Knowledge-Based Scoring Function
Optimized Block-wise Variable Combination by Particle Swarm Optimization for Partial Least Squares Modeling in Quantitative Structure-Activity Relationship Studies
Chespa: Streamlining Expansive Chemical Space Evaluation of Molecular Sets
Alkane Isomer Combinatorics: Stereostructure Enumeration and Graph-Invariant and Molecular-Property Distributions
mTOR Variants Activation Discovers PI3K-like Cryptic Pocket, Expanding Allosteric, Mutant-Selective Inhibitor Designs
The electrotopological state: structure information at the atomic level for molecular graphs
Go-Kit: A Tool To Enable Energy Landscape Exploration of Proteins
Prediction of P-Glycoprotein Substrates by a Support Vector Machine Approach
Toward an Optimal Docking and Free Energy Calculation Scheme in Ligand Design with Application to COX-1 Inhibitors
Prediction Enhancement of Residue Real-Value Relative Accessible Surface Area in Transmembrane Helical Proteins by Solving the Output Preference Problem of Machine Learning-Based Predictors
Machine Learning Methods to Predict Density Functional Theory B3LYP Energies of HOMO and LUMO Orbitals
Assessment and Reproducibility of Quantitative Structure-Activity Relationship Models by the Nonexpert
Support-Vector-Machine-Based Ranking Significantly Improves the Effectiveness of Similarity Searching Using 2D Fingerprints and Multiple Reference Compounds
Computer Programs for Editing and Validation of Chemical Names
Applications of High-Resolution Self-Organizing Maps to Retrosynthetic and QSAR Analysis
Polymorphic Associations and Structures of the Cross-Seeding of Aβ 1-42 and hIAPP 1-37 Polypeptides
Quest for Molecular Graphs with Maximal Energy: A Computer Experiment
The Permanental Polynomial
New Knowledge-Based Scoring Function with Inclusion of Backbone Conformational Entropies from Protein Structures
Counts of all walks as atomic and molecular descriptors
Fuzzy Structure Generation: A New Efficient Tool for Computer-Aided Structure Elucidation (CASE)
Topological Approach to Drug Design
SynTemp : Efficient Extraction of Graph-Based Reaction Rules from Large-Scale Reaction Databases
The Automatic Detection of Chemical Reaction Sites
Pre-processing Feature Selection for Improved C&RT Models for Oral Absorption
A unique method of computerizing chemical process information
AWE-WQ: Fast-Forwarding Molecular Dynamics Using the Accelerated Weighted Ensemble
Indices of Reciprocal Properties or Harary Indices
Identification of Novel Inhibitors of Tropomyosin-Related Kinase A through the Structure-Based Virtual Screening with Homology-Modeled Protein Structure
Impact of A2V Mutation and Histidine Tautomerism on Aβ42 Monomer Structures from Atomistic Simulations
Prospects for Tertiary Structure Prediction of RNA Based on Secondary Structure Information
Customizable Generation of Synthetically Accessible, Local Chemical Subspaces
Conserved Protonation Pattern in the Extended Active Site of Human Carboxylesterase 1 and Its Impact on Enzyme Catalysis
Description of organic reactions based on imaginary transition structures. 4. Three-nodal and four-nodal subgraphs for a systematic characterization of reactions
Structural, Biochemical, and Computational Characterization of Sulfamides as Bimetallic Peptidase Inhibitors
Toward an Improved Clustering of Large Data Sets Using Maximum Common Substructures and Topological Fingerprints
Model of the Interaction between the NF-κB Inhibitory Protein p100 and the E3 Ubiquitin Ligase β-TrCP based on NMR and Docking Experiments
On Evaluating the Characteristic Polynomial through Symmetric Functions
Joint Virtual Special Issue on Computational Toxicology
Novel K-Ras G12C Switch-II Covalent Binders Destabilize Ras and Accelerate Nucleotide Exchange
Gaussian Processes: A Method for Automatic QSAR Modeling of ADME Properties
Norton 2000 Version 1.0 for Windows
Structure-Based Virtual Screening of MT 2 Melatonin Receptor: Influence of Template Choice and Structural Refinement
CHARMM-GUI PACE CG Builder for Solution, Micelle, and Bilayer Coarse-Grained Simulations
Validation of DAPPER for 3D QSAR: Conformational Search and Chirality Metric
Modeling of Open, Closed, and Open-Inactivated States of the hERG1 Channel: Structural Mechanisms of the State-Dependent Drug Binding
EC2Vec: A Machine Learning Method to Embed Enzyme Commission (EC) Numbers into Vector Representations
Machine Learning-Based Prediction of Reduction Potentials for Pt IV Complexes
Molecular Contrastive Pretraining with Collaborative Featurizations
Molecular Insights into the Variability in Infection and Immune Evasion Capabilities of SARS-CoV-2 Variants: A Sequence and Structural Investigation of the RBD Domain
Residue-Level Multiview Deep Learning for ATP Binding Site Prediction and Applications in Kinase Inhibitors
Graph-Theoretic Techniques for Macromolecular Docking
Patents on the Internet versus Patents Online: A Snapshot in Time
Editorial: Machine Learning in Bio-cheminformatics
TIDGN: A Transfer Learning Framework for Predicting Interactions of Intrinsically Disordered Proteins with High Conformational Dynamics
EnzyHTP: A High-Throughput Computational Platform for Enzyme Modeling
Chemistry-Wide Association Studies (CWAS): A Novel Framework for Identifying and Interpreting Structure-Activity Relationships
Design of molecules from quantitative structure-activity relationship models. 2. Derivation and proof of information transfer relating equations
Modified Hamiltonian in FEP Calculations for Reducing the Computational Cost of Electrostatic Interactions
A Searchable Map of PubChem
QSAR Analyses of 3-(4-Benzylpiperidin-1-yl)- N -phenylpropylamine Derivatives as Potent CCR5 Antagonists
Optimizing the Cosensitization Effect of SQ02 Dye on BP-2 Dye-Sensitized Solar Cells: A Computational Quantum Chemical Study
Predictive Models to Identify Small Molecule Activators and Inhibitors of Opioid Receptors
Evaluation of an information retrieval system for assessment of toxicological effects of chemicals on fish, wildlife, and ecosystem components
CROMATIC: Cro ss-Relationship Ma p of Cavi ti es from C oronaviruses
SOMA - Workflow for Small Molecule Property Calculations on a Multiplatform Computing Grid
Ligand Efficiency-Based Support Vector Regression Models for Predicting Bioactivities of Ligands to Drug Target Proteins
Pharmacophore Modeling, Quantitative Structure-Activity Relationship Analysis, and Shape-Complemented in Silico Screening Allow Access to Novel Influenza Neuraminidase Inhibitors
Exploration of the Conformational Space of a Polymeric Material that Inhibits Human Immunodeficiency Virus
Identification of an Evolutionarily Conserved Allosteric Network in Steroid Receptors
Sparse Generative Topographic Mapping for Both Data Visualization and Clustering
Molecular Dynamic and Free Energy Studies of Primary Resistance Mutations in HIV-1 Protease-Ritonavir Complexes
In Silico Binary Classification QSAR Models Based on 4D-Fingerprints and MOE Descriptors for Prediction of hERG Blockage
Top-Down Scoring of Spectral Fitness by Image Analysis for Protein Structure Validation
ChatGPT in Drug Discovery: A Case Study on Anticocaine Addiction Drug Development with Chatbots
LQTA-QSAR: A New 4D-QSAR Methodology
A Computational Physics-based Approach to Predict Unbound Brain-to-Plasma Partition Coefficient, K p,uu
Comments on "Solvation Parameters, 2. A Simplified Molecular Topology To Generate Easily Optimized Values"
Gaussian Processes for Classification: QSAR Modeling of ADMET and Target Activity
ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept
Prediction of Partial Molar Volumes of Amino Acids and Small Peptides: Counting Atoms versus Topological Indices
Theoretical Study of Changes in pi-Electron Delocalization in the Analogues of an o rtho -Hydroxy Schiff Base When the Proton Is Replaced with Li + or BeH +
A User's Experience with Searching the IFI Comprehensive Database to U.S. Chemical Patent
pyPolyBuilder: Automated Preparation of Molecular Topologies and Initial Configurations for Molecular Dynamics Simulations of Arbitrary Supramolecules
TORTS: an expert system for temporal optimization of robotic procedures
A General Picture of Cucurbit[8]uril Host-Guest Binding
Cumulative Millisecond-Long Sampling for a Comprehensive Energetic Evaluation of Aqueous Ionic Liquid Effects on Amino Acid Interactions
Identification of Small-Molecule Inhibitors for Enterovirus A71 IRES by Structure-Based Virtual Screening
A Protein Folding Degree Measure and Its Dependence on Crystal Packing, Protein Size, Secondary Structure, and Domain Structural Class
LigandScout: 3-D Pharmacophores Derived from Protein-Bound Ligands and Their Use as Virtual Screening Filters
Development of a Quantitative Structure-Property Relationship Model for Estimating Normal Boiling Points of Small Multifunctional Organic Molecules
Fuzzy Sets and Fuzzy Logic: Theory and Applications. By George J. Klir and Bo Yuan. Prentice Hall: Upper Saddle River, NJ, 1995, 574 pp, ISBN 0-13-101171-5
Topological Resonance Energy of Fullerenes
Rank Order Entropy: Why One Metric Is Not Enough
Thermal Transport through CTAB- and MTAB-Functionalized Gold Interfaces Using Molecular Dynamics Simulations
GFscore: A General Nonlinear Consensus Scoring Function for High-Throughput Docking
Characterizing Graph Drawing with Eigenvectors
Concealed Non-Kekuléan Benzenoids [J. Chem. Inf. Comput. Sci 35, 226-232 (1995)]
Automatic Determination of Reaction Mappings and Reaction Center Information. 2. Validation on a Biochemical Reaction Database
Multi-Assay-Based Structure-Activity Relationship Models: Improving Structure-Activity Relationship Models by Incorporating Activity Information from Related Targets
Concerted Movement in pH-Dependent Gating of FocA from Molecular Dynamics Simulations
Assessing the Mechanism of Rac1b: An All-Atom Simulation Study of the Alternative Spliced Variant of Rac1 Small Rho GTPase
Computer-Assisted Synthetic Analysis at Merck
Understanding Drug Skin Permeation Enhancers Using Molecular Dynamics Simulations
OCEAN: Optimized Cross rEActivity estimatioN
Search for concealed non-Kekulean benzenoids and coronoids
In Silico Screening for Small Molecules to Alter Calpain Proteolysis through Modulating Conformation Changes Induced by Heterodimerization
Anion-π Interactions in Computer-Aided Drug Design: Modeling the Inhibition of Malate Synthase by Phenyl-Diketo Acids
Bayesian Model Averaging for Ligand Discovery
Computer Recognition and Segmentation of Chemically Significant Words for KWIC Indexing
DASH: Dynamic Attention-Based Substructure Hierarchy for Partial Charge Assignment
Sdfconf: A Novel, Flexible, and Robust Molecular Data Management Tool
MucLiPred: Multi-Level Contrastive Learning for Predicting Nucleic Acid Binding Residues of Proteins
Predicting Antibody-Antigen Interactions with Structure-Aware LLMs: Insights from SARS-CoV-2 Variants
Conformation Generation: The State of the Art
All-Hydrocarbon Staples and Their Effect over Peptide Conformation under Different Force Fields
Extending the PARCH Scale: Assessing Hydropathy of Proteins across Multiple Water Models
The Dynamic Nonprime Binding of Sampatrilat to the C-Domain of Angiotensin-Converting Enzyme
FragPELE: Dynamic Ligand Growing within a Binding Site. A Novel Tool for Hit-To-Lead Drug Design
Uncertainty-Quantified Hybrid Machine Learning/Density Functional Theory High Throughput Screening Method for Crystals
META. 1. A Program for the Evaluation of Metabolic Transformation of Chemicals
Molecular Dynamics Simulations Elucidate Conformational Dynamics Responsible for the Cyclization Reaction in TEAS
Molecular Docking Using the Molecular Lipophilicity Potential as Hydrophobic Descriptor: Impact on GOLD Docking Performance
pDynamo3 Molecular Modeling and Simulation Program
Blood Clot Dissolution Dynamics Simulation during Thrombolytic Therapy
Hot Spot Analysis for Driving the Development of Hits into Leads in Fragment-Based Drug Discovery
AlphaFold2-Enabled Atomistic Modeling of Structure, Conformational Ensembles, and Binding Energetics of the SARS-CoV-2 Omicron BA.2.86 Spike Protein with ACE2 Host Receptor and Antibodies: Compensatory Functional Effects of Binding Hotspots in Modulating Mechanisms of Receptor Binding and Immune Escape
Shedding Light on the Inhibitory Mechanisms of SARS-CoV-1/CoV-2 Spike Proteins by ACE2-Designed Peptides
Combinatorial problems in computer-assisted structural interpretation of carbon-13 NMR spectra
YASARA Model-Interactive Molecular Modeling from Two Dimensions to Virtual Realities
An Integrated Instrument Control and Informatics System for Combinatorial Materials Research
Learning Cell Annotation under Multiple Reference Datasets by Multisource Domain Adaptation
Relating mutagenicity to chemical structure
Interpretable Graph Transformer Network for Predicting Adsorption Isotherms of Metal-Organic Frameworks
HANSynergy: Heterogeneous Graph Attention Network for Drug Synergy Prediction
Unveiling the Dynamical and Structural Features That Determine the Orientation of the Acceptor Substrate in the Landomycin Glycosyltransferase LanGT2 and Its Variant with C-Glycosylation Activity
Role of Dynamics and Mutations in Interactions of a Zinc Finger Antiviral Protein with CG-rich Viral RNA
Applications of Machine Learning Approaches for the Discovery of SARS-CoV-2 PLpro Inhibitors
All-Atom Simulations Reveal the Intricacies of Signal Transduction upon Binding of the HLA-E Ligand to the Transmembrane Inhibitory CD94/NKG2A Receptor
Heuristics for Similarity Searching of Chemical Graphs Using a Maximum Common Edge Subgraph Algorithm
From Wiener Index to Molecules
The Mechanism of Antimicrobial Small-Cationic Peptides from Coarse-Grained Simulations
Insight into the Allosteric Inhibition of Abl Kinase
Benzenoid series having a constant number of isomers. 3. Total resonant sextet benzenoids and their topological characteristics
The walk ID number revisited
Prediction of Polypharmacological Profiles of Drugs by the Integration of Chemical, Side Effect, and Therapeutic Space
Toward Universal Substituent Constants: Relating QTAIM Functional Group Descriptors to Substituent Effect Proxies
Analytical Model of Electron Density and Its Machine Learning Inference
Embedding in Benzenoid Hydrocarbons
MFF-nDA: A Computational Model for ncRNA-Disease Association Prediction Based on Multimodule Fusion
Accurate Prediction of Contact Numbers for Multi-Spanning Helical Membrane Proteins
Assessment of the Generalization Abilities of Machine-Learning Scoring Functions for Structure-Based Virtual Screening
Expert System for Emergency Response Design of an Expert System for Emergency Response to a Chemical Spill, 2. ERexpert Module Design and Development
Consensus Docking: Improving the Reliability of Docking in a Virtual Screening Context