Scopy: an integrated negative design python library for desirable HTS/VS database design

Frequent hitters: nuisance artifacts in high-throughput screening

(2020) Zi-Yi Yang et al.   DRUG DISCOVERY TODAY

Application of Negative Design To Design a More Desirable Virtual Screening Library

(2020) Zi-Yi Yang et al.   JOURNAL OF MEDICINAL CHEMISTRY

Machine‐learning scoring functions for structure‐based virtual screening

(2020) Hongjian Li et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Hit Dexter 2.0: Machine-Learning Models for the Prediction of Frequent Hitters

(2019) Conrad Stork et al.   Journal of Chemical Information and Modeling

Multistep virtual screening for rapid identification of G Protein-Coupled Receptors Kinase 2 inhibitors for heart failure treatment

(2019) Wen-Ling Ye et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Structural Analysis and Identification of Colloidal Aggregators in Drug Discovery

(2019) Zi-Yi Yang et al.   Journal of Chemical Information and Modeling

A high-throughput screen identifies that CDK7 activates glucose consumption in lung cancer cells

(2019) Chiara Ghezzi et al.   Nature Communications

Opportunities and guidelines for discovery of orally absorbed drugs in beyond rule of 5 space

(2018) Vasanthanathan Poongavanam et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

Luciferase Advisor: High-Accuracy Model To Flag False Positive Hits in Luciferase HTS Assays

(2018) Dipan Ghosh et al.   Journal of Chemical Information and Modeling

ADMETlab: a platform for systematic ADMET evaluation based on a comprehensively collected ADMET database

(2018) Jie Dong et al.   Journal of Cheminformatics

Three-Level Hepatotoxicity Prediction System Based on Adverse Hepatic Effects

(2018) Lu Liu et al.   MOLECULAR PHARMACEUTICS

SymMap: an integrative database of traditional Chinese medicine enhanced by symptom mapping

(2018) Yang Wu et al.   NUCLEIC ACIDS RESEARCH

Beyond the Rule of 5: Lessons Learned from AbbVie’s Drugs and Compound Collection

(2017) David A. DeGoey et al.   JOURNAL OF MEDICINAL CHEMISTRY

The Essential Medicinal Chemistry of Curcumin

(2017) Kathryn M. Nelson et al.   JOURNAL OF MEDICINAL CHEMISTRY

Deceptive curcumin offers cautionary tale for chemists

(2017) Monya Baker   NATURE

Prediction of luciferase inhibitors by the high-performance MIEC-GBDT approach based on interaction energetic patterns

(2017) Fu Chen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Ecstasy and Agony of Assay Interference Compounds

(2017) Courtney Aldrich et al.   ACS Medicinal Chemistry Letters

An algorithm to identify functional groups in organic molecules

(2017) Peter Ertl   Journal of Cheminformatics

Alarms about structural alerts

(2016) Vinicius M. Alves et al.   GREEN CHEMISTRY

Twenty years on: the impact of fragments on drug discovery

(2016) Daniel A. Erlanson et al.   NATURE REVIEWS DRUG DISCOVERY

ACFIS: a web server for fragment-based drug discovery

(2016) Ge-Fei Hao et al.   NUCLEIC ACIDS RESEARCH

Badapple: promiscuity patterns from noisy evidence

(2016) Jeremy J. Yang et al.   Journal of Cheminformatics

Colloidal Aggregation and the in Vitro Activity of Traditional Chinese Medicines

(2015) Da Duan et al.   ACS Chemical Biology

Designing novel building blocks is an overlooked strategy to improve compound quality

(2015) Frederick W. Goldberg et al.   DRUG DISCOVERY TODAY

How Beyond Rule of 5 Drugs and Clinical Candidates Bind to Their Targets

(2015) Bradley C. Doak et al.   JOURNAL OF MEDICINAL CHEMISTRY

Extended Functional Groups (EFG): An Efficient Set for Chemical Characterization and Structure-Activity Relationship Studies of Chemical Compounds

(2015) Elena Salmina et al.   MOLECULES

SureChEMBL: a large-scale, chemically annotated patent document database

(2015) George Papadatos et al.   NUCLEIC ACIDS RESEARCH

FAF-Drugs3: a web server for compound property calculation and chemical library design

(2015) David Lagorce et al.   NUCLEIC ACIDS RESEARCH

Oral Druggable Space beyond the Rule of 5: Insights from Drugs and Clinical Candidates

(2014) Bradley Croy Doak et al.   CHEMISTRY & BIOLOGY

Addressing toxicity risk when designing and selecting compounds in early drug discovery

(2014) Matthew D. Segall et al.   DRUG DISCOVERY TODAY

Era Of Faster FDA Drug Approval Has Also Seen Increased Black-Box Warnings And Market Withdrawals

(2014) Cassie Frank et al.   HEALTH AFFAIRS

How Does the Quality of Phospholipidosis Data Influence the Predictivity of Structural Alerts?

(2014) Katarzyna R. Przybylak et al.   Journal of Chemical Information and Modeling

Chemistry: Chemical con artists foil drug discovery

(2014) Jonathan Baell et al.   NATURE

How proteins bind macrocycles

(2014) Elizabeth A Villar et al.   Nature Chemical Biology

TCMSP: a database of systems pharmacology for drug discovery from herbal medicines

(2014) Jinlong Ru et al.   Journal of Cheminformatics

Nongenotoxic Carcinogenicity of Chemicals: Mechanisms of Action and Early Recognition through a New Set of Structural Alerts

(2013) Romualdo Benigni et al.   CHEMICAL REVIEWS

Chemical predictive modelling to improve compound quality

(2013) John G. Cumming et al.   NATURE REVIEWS DRUG DISCOVERY

DrugBank 4.0: shedding new light on drug metabolism

(2013) Vivian Law et al.   NUCLEIC ACIDS RESEARCH

Drug-likeness analysis of traditional Chinese medicines: 2. Characterization of scaffold architectures for drug-like compounds, non-drug-like compounds, and natural compounds from traditional Chinese medicines

(2013) Sheng Tian et al.   Journal of Cheminformatics

Tyrosine Kinase Inhibitors: Views of Selectivity, Sensitivity, and Clinical Performance

(2012) Alexander Levitzki   Annual Review of Pharmacology and Toxicology

ToxAlerts: A Web Server of Structural Alerts for Toxic Chemicals and Compounds with Potential Adverse Reactions

(2012) Iurii Sushko et al.   Journal of Chemical Information and Modeling

Rules for Identifying Potentially Reactive or Promiscuous Compounds

(2012) Robert F. Bruns et al.   JOURNAL OF MEDICINAL CHEMISTRY

Quantifying the chemical beauty of drugs

(2012) G. Richard Bickerton et al.   Nature Chemistry

Drug-likeness analysis of traditional Chinese medicines: 1. property distributions of drug-like compounds, non-drug-like compounds and natural compounds from traditional Chinese medicines

(2012) Mingyun Shen et al.   Journal of Cheminformatics

The Molecule Cloud - compact visualization of large collections of molecules

(2012) Peter Ertl et al.   Journal of Cheminformatics

Mechanisms of Chemical Carcinogenicity and Mutagenicity: A Review with Implications for Predictive Toxicology

(2011) Romualdo Benigni et al.   CHEMICAL REVIEWS

A review of the electrophilic reaction chemistry involved in covalent protein binding relevant to toxicity

(2011) S. J. Enoch et al.   CRITICAL REVIEWS IN TOXICOLOGY

Lessons Learned from Molecular Scaffold Analysis

(2011) Ye Hu et al.   Journal of Chemical Information and Modeling

Chelator Fragment Libraries for Targeting Metalloproteinases

(2010) Arpita Agrawal et al.   ChemMedChem

The graphical representation of ADME-related molecule properties for medicinal chemists

(2010) Timothy J. Ritchie et al.   DRUG DISCOVERY TODAY

Inverse Frequency Weighting of Fragments for Similarity-Based Virtual Screening

(2010) Shereena M. Arif et al.   Journal of Chemical Information and Modeling

New Substructure Filters for Removal of Pan Assay Interference Compounds (PAINS) from Screening Libraries and for Their Exclusion in Bioassays

(2010) Jonathan B. Baell et al.   JOURNAL OF MEDICINAL CHEMISTRY

How to improve R&D productivity: the pharmaceutical industry's grand challenge

(2010) Steven M. Paul et al.   NATURE REVIEWS DRUG DISCOVERY

Virtual screening: an endless staircase?

(2010) Gisbert Schneider   NATURE REVIEWS DRUG DISCOVERY

Molecular Design. Concepts and Applications. By Gisbert Schneider and Karl-Heinz Baringhaus.

(2009) Matthias Rarey   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Using the Golden Triangle to optimize clearance and oral absorption

(2009) Ted W. Johnson et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Read-across to rank skin sensitization potential: subcategories for the Michael acceptor domain

(2009) Terry Wayne Schultz et al.   CONTACT DERMATITIS

Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions

(2009) Peter Ertl et al.   Journal of Cheminformatics

Physiochemical drug properties associated with in vivo toxicological outcomes

(2008) Jason D. Hughes et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Generation of a Set of Simple, Interpretable ADMET Rules of Thumb

(2008) M. Paul Gleeson   JOURNAL OF MEDICINAL CHEMISTRY

Structure alerts for carcinogenicity, and the Salmonella assay system: A novel insight through the chemical relational databases technology

(2008) R BENIGNI et al.   MUTATION RESEARCH-REVIEWS IN MUTATION RESEARCH

Identification of mechanisms of toxic action for skin sensitisation using a SMARTS pattern based approach

(2008) S.J. Enoch et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

An evaluation of the implementation of the Cramer classification scheme in the Toxtree software

(2008) G. Patlewicz et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Lessons Learnt from Assembling Screening Libraries for Drug Discovery for Neglected Diseases

(2007) Ruth Brenk et al.   ChemMedChem

Natural Product-likeness Score and Its Application for Prioritization of Compound Libraries

(2007) Peter Ertl et al.   Journal of Chemical Information and Modeling