Glossary of Foundational Knowledge for Computational Chemistry

This glossary of foundational fields, methods, and definitions is meant for future computational chemists, current medicinal chemists, and drug hunters seeking ways they can begin applying computational techniques. All information below is vetted by our experienced drug hunters and largely generated by our AI assistant, Balto. Care to learn more? Simply ask Balto.

A B C D E F G H I J K L M N O P Q R S T U V W X Y Z

A

ADMET Predictions AI/ML in Drug Discovery

B

Bioisosteres Biologics

C

Chemical Fingerprints Chemical Libraries Chemical Reactivity Chemical Space Cheminformatics Clustering Analysis CovDoc

D

De Novo Drug Design Density Functional Theory Docking Drug Resistance

E

Electrostatic Potential Maps Energy Minimization Ensemble Docking Ensemble-Based Virtual Screening Epigenetic Targets

F

Force Fields Fragment-Based Drug Design Free Energy Calculations

H

High-Throughput Screening Hit-To-Lead Optimization Homology Modeling

L

Ligand Ligand Efficiency Lipophilicity

M

Metadynamics MM/PBSA and MM/GBSA Molecular Descriptors Molecular Dynamics Simulations Molecular Mechanics Multitarget Drugs

P

Pharmacophore Modeling Protein-Ligand Interactions Molecular Dynamics Simulations

Q

Quantitative Structure-Activity Relationship Quantum Mechanics/Molecular Mechanics

R

Reactive Oxygen Species Retrosysnthetic Analysis

S

SMILES String Structure-Based Drug Design

T

Therapeutic Index Thermodynamic Cycles

V

Virtual Screening

W

Z