yusuke1997/dblp-id-title huggingface dataset:
Modeling of Gibbs Energy of Formation of Organic Compounds by Linear and Nonlinear Methods
Algorithmic Analysis of Cahn-Ingold-Prelog Rules of Stereochemistry: Proposals for Revised Rules and a Guide for Machine Implementation
On the Possibility That Bond Strain Is the Mechanism of RING E3 Activation in the E2-Catalyzed Ubiquitination Reaction
Cosolvent Molecular Dynamics Applied to DPP4, DPP8 and DPP9: Reproduction of Important Binding Features and Use in Inhibitor Design
Effect of External Electric Field on Substrate Transport of a Secondary Active Transporter
First Multitarget Chemo-Bioinformatic Model To Enable the Discovery of Antibacterial Peptides against Multiple Gram-Positive Pathogens
Planning for Effective Use of On-Line Systems
Searching Chemical Abstracts Condensates, On-Line and Batch
Letter from the Editor - January 2011
Consensus Scoring with Feature Selection for Structure-Based Virtual Screening
Mechanism of Ligand Binding to Theophylline RNA Aptamer
Predicting Protein-Ligand Binding Affinities Using Novel Geometrical Descriptors and Machine-Learning Methods
Bullvalene: Reaction Graphs Relating Polysubstituted Positional Isomers
Modeling the Closed and Open State Conformations of the GABA A Ion Channel - Plausible Structural Insights for Channel Gating
Comment on The Ecstasy and Agony of Assay Interference Compounds
3-D QSAutogrid/R: An Alternative Procedure To Build 3-D QSAR Models. Methodologies and Applications
Exploring Novel Directions in Free Energy Calculations
Interplay between Two Allosteric Sites and Their Influence on Agonist Binding in Human μ Opioid Receptor
The need for data evaluation of physical and chemical properties of pesticides: the ARS pesticide properties database
Probing the Binding Pathway of BRACO19 to a Parallel-Stranded Human Telomeric G-Quadruplex Using Molecular Dynamics Binding Simulation with AMBER DNA OL15 and Ligand GAFF2 Force Fields
Optimizing Pharmacokinetic Property Prediction Based on Integrated Datasets and a Deep Learning Approach
Algorithm for the Pruning of Synthesis Graphs
New Markov-Autocorrelation Indices for Re-evaluation of Links in Chemical and Biological Complex Networks used in Metabolomics, Parasitology, Neurosciences, and Epidemiology
Comparison of Consensus Scoring Strategies for Evaluating Computational Models of Protein-Ligand Complexes
Fingerprint Scaling Increases the Probability of Identifying Molecules with Similar Activity in Virtual Screening Calculations
A Virtual Screening Approach For Identifying Plants with Anti H5N1 Neuraminidase Activity
Bringing Structural Implications and Deep Learning-Based Drug Identification for KRAS Mutants
Correlation and Prediction of the Refractive Indices of Polymers by QSPR
Predicting Cardiotoxicity of Molecules Using Attention-Based Graph Neural Networks
Protein Structure Refinement of CASP Target Proteins Using GNEIMO Torsional Dynamics Method
Interactions between Voltage Sensor and Pore Domains in a hERG K + Channel Model from Molecular Simulations and the Effects of a Voltage Sensor Mutation
MDANSE: An Interactive Analysis Environment for Molecular Dynamics Simulations
An Integrated Machine Learning Model To Spot Peptide Binding Pockets in 3D Protein Screening
Only a Subset of Normal Modes is Sufficient to Identify Linear Correlations in Proteins
Global Quantitative Structure-Activity Relationship Models vs Selected Local Models as Predictors of Off-Target Activities for Project Compounds
Recursive Partitioning Analysis of a Large Structure-Activity Data Set Using Three-Dimensional Descriptors1
An Alignment-Independent Versatile Structure Descriptor for QSAR and QSPR Based on the Distribution of Molecular Features
Molecular Quantum Similarity-Based QSARs for Binding Affinities of Several Steroid Sets J. Chem. Inf. Comput. Sci. 42, 1185-1193 (2002)
An Algorithm for Counting Spanning Trees in Labeled Molecular Graphs Homeomorphic to Cata-Condensed Systems
Hydrogen Bonding, Electrostatic Potential, and Molecular Design
Data-Driven Approach for Predicting Gasoline Yield in an FCC Unit Charged with Light and Heavy Feedstocks: A PCA-Guided Grouping for Enhanced Modeling Experience
Unravelling the Complexity of Amyloid Peptide Core Interfaces
Multitarget Natural Compounds for Ischemic Stroke Treatment: Integration of Deep Learning Prediction and Experimental Validation
Single Model for Organic and Inorganic Chemical Named Entity Recognition in ChemDataExtractor
Practical Model Selection for Prospective Virtual Screening
Variable Neighborhood Search for Extremal Graphs, 6. Analyzing Bounds for the Connectivity Index
Improvements in the Coupling of SDI System Output with Document Delivery Systems
Computer translation of IUPAC systematic organic chemical nomenclature. 5. Steroid nomenclature
An expert system for solvent extraction of rare earths
High-Throughput Calculation of Protein-Ligand Binding Affinities: Modification and Adaptation of the MM-PBSA Protocol to Enterprise Grid Computing
Application of Docking and QM/MM-GBSA Rescoring to Screen for Novel Myt1 Kinase Inhibitors
Screening for Inhibitors of Main Protease in SARS-CoV-2: In Silico and In Vitro Approach Avoiding Peptidyl Secondary Amides
Computational perception and recognition of digitized molecular structures
Classifying and Predicting the Thermal Expansion Properties of Metal-Organic Frameworks: A Data-Driven Approach
Loops Mediate Agonist-Induced Activation of the Stimulator of Interferon Genes Protein
Application of the Sieve Method to the Enumeration of Stable Stereo and Position Isomers of a Series of Deoxycyclitols
An All-Path Version of the Wiener Index
A 3D-QSAR of Angiotensin II (AT1) Receptor Antagonists Based on Receptor Surface Analysis
Distributed Heuristic Synthesis Search
Multiobjective Optimization of Metal-Organic Framework Structural Properties and Synthesis Costs through Machine Learning
ULYSSES : An Efficient and Easy to Use Semiempirical Library for C++
Toxicity-Indicating Structural Patterns
Modeling, Molecular Dynamics Simulation, and Mutation Validation for Structure of Cannabinoid Receptor 2 Based on Known Crystal Structures of GPCRs
Multivariate quantitative structure-activity relationships (QSAR): conditions for their applicability
Enumeration and classification of benzenoid systems. 32. Normal perifusenes with two internal vertices
Force Field Benchmark of Amino Acids. 3. Hydration with Scaled Lennard-Jones Interactions
Advances in RNA 3D Structure Prediction
Free Energies of Catalytic Species Adsorbed to Pt(111) Surfaces under Liquid Solvent Calculated Using Classical and Quantum Approaches
Regulatory Interactions between APOBEC3B N- and C-Terminal Domains
Superpendentic Index: A Novel Topological Descriptor for Predicting Biological Activity [J. Chem. Inf. Comput. Sci 39, 272-277 (1999)]
SciMate Software System. Version 2.1
Impact of Remdesivir Incorporation along the Primer Strand on SARS-CoV-2 RNA-Dependent RNA Polymerase
The Chemical Substance Information network: User Service Office Evaluation and Feedback
Exploring Graph Traversal Algorithms in Graph-Based Molecular Generation
On Transversal Hydrophobicity of Some Proteins and Their Modules
SiteBinder: An Improved Approach for Comparing Multiple Protein Structural Motifs
Extension of the MolMod Database to Transferable Force Fields
A New Atom-Additive Method for Calculating Partition Coefficients
Canonical numbering and coding of reaction center graphs and reduced reaction center graphs abstracted from imaginary transition structures. A novel approach to the linear coding of reaction types
QSPR Modeling: Graph Connectivity Indices versus Line Graph Connectivity Indices
CosolvKit: a Versatile Tool for Cosolvent MD Preparation and Analysis
Viscosity Prediction of High-Concentration Antibody Solutions with Atomistic Simulations
Screen3D: A Novel Fully Flexible High-Throughput Shape-Similarity Search Method
Insights on Rigidity and Flexibility at the Global and Local Levels of Protein Structures and Their Roles in Homologous Psychrophilic, Mesophilic, and Thermophilic Proteins: A Computational Study
DDSBC: A Stacking Ensemble Classifier-Based Approach for Breast Cancer Drug-Pair Cell Synergy Prediction
Computer storage and retrieval of generic chemical structures in patents. 7. Parallel simulation of a relaxation algorithm for chemical substructure search
Evolution of information technology and its impacts on chemical information
Messenger and S4: A Comparison of Structure Search Systems
The Use of Cluster Expansions To Predict the Structures and Properties of Surfaces and Nanostructured Materials
AmberTools
A systematic method for using structural and numeric databases to choose compounds of potentially high nonlinear optical susceptibility
An Effective Plant Small Secretory Peptide Recognition Model Based on Feature Correction Strategy
Improving the Quality of 3D-QSAR by Using Flexible-Ligand Receptor Models
Prediction of Conformation Specific Thermostabilizing Mutations for Class A G Protein-Coupled Receptors
Inherent limitations of linear additivity models for the estimation of carbon-13 NMR chemical shift values of polysubstituted benzenes: some new findings using the SCSD algorithm
Identification of Novel β-Tubulin Inhibitors Using a Combined In Silico / In Vitro Approach
Coarse-Grained Modeling of Multiple Pathways in Conformational Transitions of Multi-Domain Proteins
Exploring Aromatic Chemical Space with NEAT: Novel and Electronically Equivalent Aromatic Template
Handbook of Chemometrics and Qualimetrics: Part A By D. L. Massart, B. G. M. Vandeginste, L. M. C. Buydens, S. De Jong, P. J. Lewi, and J. Smeyers-Verbeke. Data Handling in Science and Technology Volume 20A. Elsevier: Amsterdam, 1997, Xvii + 867 pp. ISBN 0-444-89724-0
Interdimeric Curvature in Tubulin-Tubulin Complexes Delineates the Microtubule-Destabilizing Properties of Plocabulin
A Multiscale Study to Characterize SHAPE Probe/RNA Molecules Prereactive Complex and Its Role in Initiating the SHAPE Reaction
High-Throughput, In Silico Prediction of Aqueous Solubility Based on One- and Two-Dimensional Descriptors
Identification of Zika Virus NS2B-NS3 Protease Inhibitors by Structure-Based Virtual Screening and Drug Repurposing Approaches
Advanced Exact Structure Searching in Large Databases of Chemical Compounds
Structural Search Codes for On-Line Compound Registration
A New Efficient Approach for Variable Selection Based on Multiregression: Prediction of Gas Chromatographic Retention Times and Response Factors
Prediction of Individual Compounds Forming Activity Cliffs Using Emerging Chemical Patterns
Geometry-Driven Attention Model with 3D Molecular Features for Multi-Property Prediction of OLED Materials
Critical Assessment of the Hildebrand and Hansen Solubility Parameters for Polymers
Binding Response: A Descriptor for Selecting Ligand Binding Site on Protein Surfaces
Modeling Boiling Points of Cycloalkanes by Means of Iterated Line Graph Sequences
Partially Unified Multiple Property Recursive Partitioning (PUMP-RP) Analyses of Cyclooxygenase (COX) Inhibitors
Updated Calibrated Model for the Prediction of Molecular Frontier Orbital Energies and Its Application to Boron Subphthalocyanines
Development and Evaluation of an in Silico Model for hERG Binding
D3Rings: A Fast and Accurate Method for Ring System Identification and Deep Generation of Drug-Like Cyclic Compounds
E76K Mutation Promotes SHP2 Activation by Rewiring Allosteric Networks That Drives Conformational Transitions
Enhancing Drug-Target Interaction Prediction through Transfer Learning from Activity Cliff Prediction Tasks
Structure-Based Discovery of Lipoteichoic Acid Synthase Inhibitors
MVCL-DTI: Predicting Drug-Target Interactions Using a Multiview Contrastive Learning Model on a Heterogeneous Graph
Fuzzy Definition of Molecular Fragments in Chemical Structures
Symposium on Techniques and Problems in Retrieval of Numerical Data. Introductory Remarks
Identification of Groupings of Graph Theoretical Molecular Descriptors Using a Hybrid Cluster Analysis Approach
Characterizing the Diversity and Biological Relevance of the MLPCN Assay Manifold and Screening Set
QSAR Modeling of alpha-Campholenic Derivatives with Sandalwood Odor
Discovery of Novel Inhibitors Targeting the Menin-Mixed Lineage Leukemia Interface Using Pharmacophore- and Docking-Based Virtual Screening
The Information Content of 2D and 3D Structural Descriptors Relevant to Ligand-Receptor Binding
A Consistent Scheme for Gradient-Based Optimization of Protein-Ligand Poses
Predictive Power of Molecular Dynamics Receptor Structures in Virtual Screening
A Fourier Fingerprint-Based Method for Protein Surface Representation
Do Cholesterol and Sphingomyelin Change the Mechanism of Aβ25-35 Peptide Binding to Zwitterionic Bilayer?
Binary Matrix Method to Enumerate, Hierarchically Order, and Structurally Classify Peptide Aggregation
The Large Scale Conformational Change of the Human DPP III-Substrate Prefers the "Closed" Form
QSAR for Boiling Points of "Small" Sulfides. Are the "High-Quality Structure-Property-Activity Regressions" the Real High Quality QSAR Models?
TIN - A Combinatorial Compound Collection of Synthetically Feasible Multicomponent Synthesis Products
An Interactive Computer Graphics System for Processing Chemical Structure Diagrams
Integrating Reaction Schemes, Reagent Databases, and Virtual Libraries into Fragment-Based Design by Reinforcement Learning
Technical data interchange using tabular formats
Modeling of a 14 kDa RUVBL2-Binding Domain with Medium Resolution Cryo-EM Density
Topological Twin Graphs. Smallest Pair of Isospectral Polyhedral Graphs with Eight Vertices
Molecular Dynamics Studies on the Bacterial Membrane Pore Formation by Small Molecule Antimicrobial Agents
Comparative Study of QSAR/QSPR Correlations Using Support Vector Machines, Radial Basis Function Neural Networks, and Multiple Linear Regression
Conformational Selection of α-Synuclein Tetramers at Biological Interfaces
Electrostatic Interaction between SARS-CoV-2 and Charged Surfaces: Spike Protein Evolution Changed the Game
Solvent Sites Improve Docking Performance of Protein-Protein Complexes and Protein-Protein Interface-Targeted Drugs
Cheminformatics Analysis of Organic Substituents: Identification of the Most Common Substituents, Calculation of Substituent Properties, and Automatic Identification of Drug-like Bioisosteric Groups
WIZARD: applications of expert system techniques to conformational analysis. 1. The basic algorithms exemplified on simple hydrocarbons
Integrated Anchored Stapling and Hierarchical Dynamics: MSICDA-Driven CREBBP Bromodomain Inhibition
Minor Groove Binders and Drugs Targeting Proteins Cover Complementary Regions in Chemical Shape Space
Setting Anchor in the Minor Groove: in Silico Investigation into Formamido N- Methylpyrrole and N- Methylimidazole Polyamides Bound by Cognate DNA Sequences
DRlinker: Deep Reinforcement Learning for Optimization in Fragment Linking Design
Melting Point Prediction Employing k -Nearest Neighbor Algorithms and Genetic Parameter Optimization
The Metabolic Rainbow: Deep Learning Phase I Metabolism in Five Colors
SARS-CoV-2 Delta Variant Decreases Nanobody Binding and ACE2 Blocking Effectivity
Special Features of COVID-19 in the FMODB: Fragment Molecular Orbital Calculations and Interaction Energy Analysis of SARS-CoV-2-Related Proteins
ArQiologist: An Integrated Decision Support Tool for Lead Optimization
Screening Drug-Like Compounds by Docking to Homology Models: A Systematic Study
DeepDDG: Predicting the Stability Change of Protein Point Mutations Using Neural Networks
Pathfinder─Navigating and Analyzing Chemical Reaction Networks with an Efficient Graph-Based Approach
XDock: A General Docking Method for Modeling Protein-Ligand and Nucleic Acid-Ligand Interactions
PyCGTOOL: Automated Generation of Coarse-Grained Molecular Dynamics Models from Atomistic Trajectories
Ninth International Conference on Chemical Structures, June 5-9, 2011, Noordwijkerhout, The Netherlands
ACEGEN: Reinforcement Learning of Generative Chemical Agents for Drug Discovery
Some Basic Data Structures and Algorithms for Chemical Generic Programming
GeomBD3: Brownian Dynamics Simulation Software for Biological and Engineered Systems
Feature Extraction Using Molecular Planes for Fuzzy Relational Clustering of a Flexible Dopamine Reuptake Inhibitor
Molecular Docking Screening Using Agonist-Bound GPCR Structures: Probing the A 2A Adenosine Receptor
Computer-assisted perception of similarity using the Chiron program: a powerful tool for the analysis and prediction of biogenetic patterns
Logical perception of ring-opening, ring-closure, and rearrangement reactions based on imaginary transition structures. Selection of the essential set of essential rings (ESER)
Benchmarking Study of Parameter Variation When Using Signature Fingerprints Together with Support Vector Machines
LiGen: A High Performance Workflow for Chemistry Driven de Novo Design
Halogenated Aliphatic Toxicity QSARs Employing Metabolite Descriptors
Computational Prediction of HIV-1 Resistance to Protease Inhibitors
Molassembler: Molecular Graph Construction, Modification, and Conformer Generation for Inorganic and Organic Molecules
Web-ARM: A Web-Based Interface for the Automatic Construction of QM/MM Models of Rhodopsins
Prediction of Ion Channel Activity Using Binary Kernel Discrimination
Relevancy of chemical literature in the educational process
Conformational Dynamics of Loop L3 in OmpF: Implications toward Antibiotic Translocation and Voltage Gating
Probing Fragment Complementation by Rigid-Body Docking: in Silico Reconstitution of Calbindin D9k
High-Throughput Prediction of the Impact of Genetic Variability on Drug Sensitivity and Resistance Patterns for Clinically Relevant Epidermal Growth Factor Receptor Mutations from Atomistic Simulations
Novel Physics-Based Ensemble Modeling Approach That Utilizes 3D Molecular Conformation and Packing to Access Aqueous Thermodynamic Solubility: A Case Study of Orally Available Bromodomain and Extraterminal Domain Inhibitor Lead Optimization Series
EK-DRD: A Comprehensive Database for Drug Repositioning Inspired by Experimental Knowledge
Stochastic Generator of Chemical Structure. 3. Reaction Network Generation
Development of a New Regression Analysis Method Using Independent Component Analysis
Enrichment of Ligands for the Serotonin Receptor Using the Shape Signatures Approach
Improved Descriptors for the Quantitative Structure-Activity Relationship Modeling of Peptides and Proteins
Path-Based Graph Neural Network for Drug Synergy Prediction and Interpretation
Insight into the LFA-1/SARS-CoV-2 Orf7a Complex by Protein-Protein Docking, Molecular Dynamics, and MM-GBSA Calculations
Computational Prediction of Site of Metabolism for UGT-Catalyzed Reactions
Accurate Description of Solvent-Exposed Salt Bridges with a Non-polarizable Force Field Incorporating Solvent Effects
Unbinding Kinetics of Muscarinic M3 Receptor Antagonists Explained by Metadynamics Simulations
Data-Driven High-Throughput Prediction of the 3-D Structure of Small Molecules: Review and Progress. A Response from The Cambridge Crystallographic Data Centre
ProtRAP: Predicting Lipid Accessibility Together with Solvent Accessibility of Proteins in One Run
DiPPI: A Curated Data Set for Drug-like Molecules in Protein-Protein Interfaces
Product Release Pathways in Human and Plasmodium falciparum Phosphoribosyltransferase
Creating Context for the Experiment Record. User-Defined Metadata: Investigations into Metadata Usage in the LabTrove ELN
Identification of a Potent CDK8 Inhibitor Using Structure-Based Virtual Screening
Orismology (the Science of Defining Words) and the Geometrical Foundations of Chemistry. 5. The Heuristics of Primacy
PointSite: A Point Cloud Segmentation Tool for Identification of Protein Ligand Binding Atoms
Automated Molecular Simulation Based Binding Affinity Calculator for Ligand-Bound HIV-1 Proteases
Inverse Frequency Weighting of Fragments for Similarity-Based Virtual Screening
CATBOSS: Cluster Analysis of Trajectories Based on Segment Splitting
OTMol: Robust Molecular Structure Comparison via Optimal Transport
Comparison of Conformational Analyses of Naturally Occurring Flavonoid- O -Glycosides with Unnatural Flavonoid-CF 2 -Glycosides Using Molecular Modeling
Carbon Nanoparticles Inhibit the Aggregation of Prion Protein as Revealed by Experiments and Atomistic Simulations
Cytochrome P450 3A4 Inhibition by Ketoconazole: Tackling the Problem of Ligand Cooperativity Using Molecular Dynamics Simulations and Free-Energy Calculations
Chemical Similarity Assessment through Multilevel Neighborhoods of Atoms: Definition and Comparison with the Other Descriptors
ESCHER-A Computer Program for the Determination of External Rotational Symmetry Numbers from Molecular Topology
The Problem of Overfitting
Pushing the Limits of Computational Structure-Based Drug Design with a Cryo-EM Structure: The Ca2+ Channel α2δ-1 Subunit as a Test Case
Sci/Tech Librarianship: Education and Training Edited by Julie Hallmark and Ruth K. Seidman. Haworth Press: New York, 1998, 99 pp, ISBN 0-7890-0545-X
Expanding the Accessible Chemical Space of SIRT2 Inhibitors through Exploration of Binding Pocket Dynamics
Influence of Fluctuations in Actin Structure on Myosin V Step Size
How Can Interleukin-1 Receptor Antagonist Modulate Distinct Cell Death Pathways?
Mathematical Relation between Extended Connectivity and Eigenvector Coefficients
"Shrink-Wrap" Surfaces: A New Method for Incorporating Shape into Pharmacophoric 3D Database Searching
Using Transition State Modeling To Predict Mutagenicity for Michael Acceptors
In Silico Prediction of Physicochemical Properties of Environmental Chemicals Using Molecular Fingerprints and Machine Learning
AstraMEV (AI-Guided Structural Assembly of Multi-Epitope Vaccines) Against Infectious Bronchitis Virus
Snowball 2.0: Generic Material Data Parser for ChemDataExtractor
Making Puzzle Pieces Fit or Reshaping MiMiC for Multiscale Simulations with CP2K and More
Dynamic Behavior and Substrate Interactions of the Polymyxin Resistance Determinant MCR-1 Investigated by Molecular Dynamics Simulations in the Membrane Environment
Unveiling Ligand-Induced Conformational Changes in Mutant AR-LBD: Molecular Dynamics Insights into the Androgen Receptor-Coactivator Mechanism
Molecular Dynamic Behavior and Binding Affinity of Flavonoid Analogues to the Cyclin Dependent Kinase 6/cyclin D Complex
Do Large Language Models Understand Chemistry? A Conversation with ChatGPT
A Novel Frequency Distribution Selection Method for Efficient Plate Layout of a Diverse Combinatorial Library
Cosolvent-Based Molecular Dynamics for Ensemble Docking: Practical Method for Generating Druggable Protein Conformations
ACPScanner: Prediction of Anticancer Peptides by Integrated Machine Learning Methodologies
A Single Point Mutation Blocks the Entrance of Ligands to the Cannabinoid CB 2 Receptor via the Lipid Bilayer
Discovery of Inhibitors of Four Bromodomains by Fragment-Anchored Ligand Docking
Structure searching in chemical databases by direct lookup methods
Deep Learning and Random Forest Approach for Finding the Optimal Traditional Chinese Medicine Formula for Treatment of Alzheimer's Disease
Prediction of CNS Activity of Compound Libraries Using Substructure Analysis
Computer-Assisted Analysis of Infrared Spectra of Nitrogen-Containing Organic Compounds
Engineering Protein Therapeutics: Predictive Performances of a Structure-Based Virtual Affinity Maturation Protocol
Uncertainty Quantification Using Neural Networks for Molecular Property Prediction
SwaN-NMR: A Complete and Expansible NMR Software for the Macintosh
Visually Interpretable Models of Kinase Selectivity Related Features Derived from Field-Based Proteochemometrics
Quantum-Informed Molecular Representation Learning Enhancing ADMET Property Prediction
Identification of Novel Amino Acid Derived CCK-2R Antagonists As Potential Antiulcer Agent: Homology Modeling, Design, Synthesis, and Pharmacology
CHARMM36 All-Atom Gas Model for Lipid Nanobubble Simulation
Efficient Hit-to-Lead Searching of Kinase Inhibitor Chemical Space via Computational Fragment Merging
Fuzzy Clustering as a Means of Selecting Representative Conformers and Molecular Alignments
Ligand-Based Virtual Screening in a Search for Novel Anti-HIV-1 Chemotypes